188416-29-7 (伏立康唑中间体II,(±)-Voriconazole)

CAS号:
188416-29-7
中文名称:
伏立康唑中间体II
英文名称:
(±)-Voriconazole
分子式:
C16H14F3N5O
分子量:
349.31047296524

伏立康唑中间体II(188416-29-7)名称与标识符

名称

中文别名:
伏立康唑中间体II;(R*,S*)-α-(2,4-二氟苯基)-5-氟-β-甲基-α-(1H-1,2,4-三唑-1-甲基)-4-嘧啶乙醇;2,4-二羟基噻吩[2,3-D]嘧啶;伏立康唑中间体;伏立康唑;(R*,S*)-Α-(2,4-二氟苯基)-5-氟-Β-甲基-Α-(1H-1,2,4-三唑-1-基甲基)-4-嘧啶乙醇;
英文别名:
(2S,3R)-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol;(2S,3R)-rel-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol;Voriconazole Intermediate IV;2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidinyl)-1-(1H-1,2,4-triazol-1-yl)- 2-butanol;Voriconazole PI-6;(2R,3R)-Voriconazole;2S,3R)-2-(2,4-Difluorophenyl)-3-(5-fluoro-4-pyriMidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol (RaceMic Voriconazole);(2R,3S/2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol;(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butane-2-ol;SCHEMBL371715;188416-29-7;ent-Voriconazole;UNII-1Y58LNV43M;(2R,3S/2S,3R)-2-(2,4-Difluorophenyl)-3-(5-fluoro-4-pyriMidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol (RaceMic Voriconazole);DTXSID60160114;4-Pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (alphaS,betaR)-; 4-Pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, [S-(R*,S*)]-; Voriconazole Imp. D (EP); Voriconazole Related Compound B (USP);VORICONAZOLE IMPURITY D [EP IMPURITY];1Y58LNV43M;(2R,3S/2S,3R)-2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol- 1-yl)butan-2-ol;Voriconazole enantiomer;EPI-VORICONAZOLE;(2S,3R)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol;AKOS016844178;BCP11125;D84333;Q27253140;Voriconazole specified impurity D [EP];DS-11148;137234-63-0;C16H14F3N5O;EN300-7376311;AC-8178;4-PYRIMIDINEETHANOL, .ALPHA.-(2,4-DIFLUOROPHENYL)-5-FLUORO-.BETA.-METHYL-.ALPHA.-(1H-1,2,4-TRIAZOL-1-YLMETHYL)-, (.ALPHA.S,.BETA.R)-;BCEHBSKCWLPMDN-HWPZZCPQSA-N;4-Pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (alphaS,betaR)-;

标识符

MDL:
MFCD09263753
InChIKey:
BCEHBSKCWLPMDN-HWPZZCPQSA-N
Inchi:
1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m1/s1
SMILES:
FC1C=C(C=CC=1[C@](CN1C=NC=N1)([C@@H](C1C(=CN=CN=1)F)C)O)F

伏立康唑中间体II(188416-29-7)物化性质

实验特性

  • LogP : 2.17690
  • PSA : 76.72000
  • 溶解度 : 几乎不溶 (0.042 g/L) (25 ºC),
  • 密度 : 1.42±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 349.11500
  • 氢键供体数量 : 1
  • 氢键受体数量 : 6
  • 可旋转化学键数量 : 5
  • 同位素质量 : 349.11504457g/mol
  • 重原子数量 : 25
  • 复杂度 : 448
  • 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) : 1.5
  • 拓扑分子极性表面积 : 76.7Ų

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