(3R,5S)-5-[1-(4-fluorophenyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol

• ChemBase编号: 555580
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n1c(n(nc1C1(CC1)c1ccccc1)c1ccc(cc1)F)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: O[C@H]1CN[C@@H](C1)c1nc(nn1c1ccc(cc1)F)C1(CC1)c1ccccc1
• InChI: InChI=1S/C21H21FN4O/c22-15-6-8-16(9-7-15)26-19(18-12-17(27)13-23-18)24-20(25-26)21(10-11-21)14-4-2-1-3-5-14/h1-9,17-18,23,27H,10-13H2/t17-,18+/m1/s1
• InChIKey: MYNUQLRWIBZRJD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[1-(4-fluorophenyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[2-(4-fluorophenyl)-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-[1-(4-fluorophenyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.828845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.116879
• LogD (pH = 7.4): 2.8679833
• Log P: 3.5793793
• 摩尔折射率: 112.1034 cm^3
• 极化性: 39.257095 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.82
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4