155432-64-7 ((3H-1,2,4-Triazol-3-one,2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-2,4-dihydro-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-)

CAS号:
155432-64-7
英文名称:
3H-1,2,4-Triazol-3-one,2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-2,4-dihydro-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-
分子式:
C23H20F6N6O3
分子量:
542.433725357056

3H-1,2,4-Triazol-3-one,2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-2,4-dihydro-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-(155432-64-7)名称与标识符

名称

英文别名:
3H-1,2,4-Triazol-3-one,2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-2,4-dihydro-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-;3H-1,2,4-Triazol-3-one,2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-2,4-dihydro-4-[4;2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-one;2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-one;TAK 187;2-(2-(2,4-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl)-4-(4-(2,2,3,3- tetrafluoropropoxy)phenyl)- 3(2H,4H)-1,2,4-triazolone;2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;DTXSID20935209;2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-3(2H,4H)-1,2,4-triazolone;2-(2-(2,4-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl)-4-(4-(2,2,3,3-tetrafluoropropoxy)phenyl)-3(2H,4H)-1,2,4-triazolone;3H-1,2,4-TRIAZOL-3-ONE, 2-((1R,2R)-2-(2,4-DIFLUOROPHENYL)-2-HYDROXY-1-METHYL-3-(1H-1,2,4-TRIAZOL-1-YL)PROPYL)-2,4-DIHYDRO-4-(4-(2,2,3,3-TETRAFLUOROPROPOXY)PHENYL)-;UNII-08VSM3612T;CHEMBL54333;3H-1,2,4-Triazol-3-one, 2-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-2,4-dihydro-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-;08VSM3612T;2-((1R,2R)-2-(2,4-DIFLUOROPHENYL)-2-HYDROXY)-1-METHYL-3-(1H-1,2,4-TRIAZOL-1-YL)PROPYL)-4-(4-(2,2,3,3-TETRAFLUOROPROPOXY)PHENYL)-3-(2H,4H)-1,2,4-TRIAZOLONE;2-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-3-one;3H-1,2,4-Triazol-3-one, 2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-2,4-dihydro-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-;SCHEMBL1456168;AKOS040749607;Tak-187;155432-64-7;

标识符

InChIKey:
CBHTUKXHISWMTH-JLCFBVMHSA-N
Inchi:
1S/C23H20F6N6O3/c1-14(22(37,9-33-12-30-11-31-33)18-7-2-15(24)8-19(18)25)35-21(36)34(13-32-35)16-3-5-17(6-4-16)38-10-23(28,29)20(26)27/h2-8,11-14,20,37H,9-10H2,1H3/t14-,22-/m1/s1
SMILES:
FC1C=C(C=CC=1[C@@](CN1C=NC=N1)([C@@H](C)N1C(N(C2C=CC(=CC=2)OCC(C(F)F)(F)F)C=N1)=O)O)F

3H-1,2,4-Triazol-3-one,2-[(1R,2R)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-2,4-dihydro-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-(155432-64-7)物化性质

实验特性

  • PSA : 96.08
  • 折射率 : 1.59
  • 沸点 : 660.4°Cat760mmHg
  • 闪点 : 353.2°C
  • 密度 : 1.49

计算特性

  • 精确分子量 : 542.1503
  • 氢键供体数量 : 1
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 10
  • 同位素质量 : 542.15
  • 重原子数量 : 38
  • 复杂度 : 851
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 不确定原子立构中心数量 : 0
  • 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) : 3.6
  • 拓扑分子极性表面积 : 96.1Ų