252964-68-4 (2,4-二氢-4-[4-[4-(4-甲氧基苯基)-1-哌嗪基]苯基]-2-(1-甲基丙基)-3H-1,2,4-三唑-3-酮,2-(2-Butyl)-4-{4-4-(4-methyloxy-phenyl)-piperazin-1-yl-phenyl}-2,4-dihydro-1,2,4-triazol-3-one)

CAS号:
252964-68-4
中文名称:
2,4-二氢-4-[4-[4-(4-甲氧基苯基)-1-哌嗪基]苯基]-2-(1-甲基丙基)-3H-1,2,4-三唑-3-酮
英文名称:
2-(2-Butyl)-4-{4-4-(4-methyloxy-phenyl)-piperazin-1-yl-phenyl}-2,4-dihydro-1,2,4-triazol-3-one
分子式:
C23H29N5O2
分子量:
407.50866484642

2,4-二氢-4-[4-[4-(4-甲氧基苯基)-1-哌嗪基]苯基]-2-(1-甲基丙基)-3H-1,2,4-三唑-3-酮(252964-68-4)名称与标识符

名称

中文别名:
2,4-二氢-4-[4-[4-(4-甲氧基苯基)-1-哌嗪基]苯基]-2-(1-甲基丙基)-3H-1,2,4-三唑-3-酮;伊曲康唑杂质A;依曲康唑杂质A(EP) 标准品;
英文别名:
2,4-Dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one;2-Butan-2-yl-4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one;2-(2-Butyl)-4-{4-[4-(4-methyloxy-phenyl)-piperazin-1-yl]-phenyl}-2,4-dihydro-[1,2,4]-triazol-3-one;PD0332991 ISETHIONATE;(+/-)-2-(methylthio)-2-bornene;(+/-)-2-(sec-butyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2H-1,2,4-triazol-3(4H)-one;2,4,6-TRIMETHYLBENZYL CHLORIDE,WHITE LOW-MELTING SOLID;Bicyclo[2.2.1]hept-2-ene,1,7,7-trimethyl-2-(methylthio)-,(1R);4-(4-(4-(4-Methoxyphenyl)piperazin-1-yl)phenyl)-2-((1RS)-1-methylpropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one;Itraconazole impurity A [EP];HMS2525K04;AKOS015965312;CS-0328221;MLS000703920;2-sec-Butyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2H-1,2,4-triazol-3(4H)-one, (RS)-;DTXSID501021088;2-sec-Butyl-4-{4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-phenyl-2,4-dihydro-[1,2,4]triazol-3-one;2-sec-butyl-4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one;4-[4-[4-(4-METHOXYPHENYL)PIPERAZIN-1-YL]PHENYL]-2-[(1RS)-1-METHYLPROPYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE;HMS1552G16;4-[4-[4-(4-Methoxyphenyl)piperazin-1-yl]phenyl]-2-[(1RS)-1-methylpropyl]-2,4-dihydro-3H-1,2,4-triazol-3-one; Itraconazole Imp. A (EP); Itraconazole Impurity A;Oprea1_708999;Itraconazole impurity, 4-methoxy derivative- [USP];trolnitratephosphate;1-(butan-2-yl)-4-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one;2-sec-Butyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2H-1,2,4-triazol-3(4H)-one;ITRACONAZOLE IMPURITY, 4-METHOXY DERIVATIVE- [USP IMPURITY];252964-68-4;148K9U451A;A1-01735;AC-20416;AP-312/40633640;2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]-phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one;A817769;SMR000229838;CHEMBL1521638;3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-(4-(4-(4-methoxyphenyl)-1-piperazinyl)phenyl)-2-(1-methylpropyl)-;4-[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one;ITRACONAZOLE IMPURITY A [EP IMPURITY];SCHEMBL2548018;FT-0664145;2-(Sec-butyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one;1-sec-butyl-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one;Q27251604;FT-0664144;TimTec1_006484;Itraconazole 4-Methoxy Derivative;1-Sec butyl-[4[4(4-methoxyphenyl)-1-piperazinyl]phenyl]-1,2,4-triazolo-5-one;3H-1,2,4-Triazol-3-one, 2,4-dihydro-4-[4-[4-(4-methoxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-;AS-40212;IVIVGYTUQVJVPF-UHFFFAOYSA-N;2-(2-Butyl)-4-{4-[4-(4-methyloxy-phenyl)-piperazin-1-yl]-phenyl}-2,4-dihydr o-[1,2,4]-triazol-3-one;1-(sec-Butyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one;UNII-148K9U451A;3H-a1,a2,a4-aTriazol-a3-aone, 2,a4-adihydro-a4-a[4-a[4-a(4-amethoxyphenyl)a-a1-apiperazinyl]aphenyl]a-a2-a(1-amethylpropyl)a-;

标识符

InChIKey:
IVIVGYTUQVJVPF-UHFFFAOYSA-N
Inchi:
1S/C23H29N5O2/c1-4-18(2)28-23(29)27(17-24-28)21-7-5-19(6-8-21)25-13-15-26(16-14-25)20-9-11-22(30-3)12-10-20/h5-12,17-18H,4,13-16H2,1-3H3
SMILES:
O=C1N(C(C)CC)N=CN1C1C=CC(=CC=1)N1CCN(C2C=CC(=CC=2)OC)CC1

2,4-二氢-4-[4-[4-(4-甲氧基苯基)-1-哌嗪基]苯基]-2-(1-甲基丙基)-3H-1,2,4-三唑-3-酮(252964-68-4)物化性质

实验特性

  • LogP : 3.47020
  • PSA : 55.53000
  • 折射率 : 1.622
  • 沸点 : 572.4°Cat760mmHg
  • 熔点 : 196-198°C
  • 蒸气压 : 0.0±1.6 mmHg at 25°C
  • 闪点 : 300°C
  • 密度 : 1.2

计算特性

  • 精确分子量 : 407.23200
  • 氢键供体数量 : 0
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 6
  • 同位素质量 : 407.232
  • 重原子数量 : 30
  • 复杂度 : 590
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 1
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 4.1
  • 拓扑分子极性表面积 : 51.6A^2

2,4-二氢-4-[4-[4-(4-甲氧基苯基)-1-哌嗪基]苯基]-2-(1-甲基丙基)-3H-1,2,4-三唑-3-酮(252964-68-4)安全信息

2,4-二氢-4-[4-[4-(4-甲氧基苯基)-1-哌嗪基]苯基]-2-(1-甲基丙基)-3H-1,2,4-三唑-3-酮(252964-68-4)推荐厂家 更多厂家(17)

2,4-二氢-4-[4-[4-(4-甲氧基苯基)-1-哌嗪基]苯基]-2-(1-甲基丙基)-3H-1,2,4-三唑-3-酮(252964-68-4)上下游

2,4-二氢-4-[4-[4-(4-甲氧基苯基)-1-哌嗪基]苯基]-2-(1-甲基丙基)-3H-1,2,4-三唑-3-酮(252964-68-4)参考资料

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