2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2,2,2-trifluoroethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 786812
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC(F)(F)F)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-21-12-3-2-9(13(24)19-8-15(16,17)18)6-11(12)20-14(21)22-5-4-10(23)7-22/h2-3,6,10,23H,4-5,7-8H2,1H3,(H,19,24)/t10-/m0/s1
• InChIKey: UZNWZXMOPZPHSL-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2,2,2-trifluoroethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-(2,2,2-trifluoroethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.365735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4035931
• LogD (pH = 7.4): 1.5605273
• Log P: 1.5629864
• 摩尔折射率: 82.0512 cm^3
• 极化性: 30.647215 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.56
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4