2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 716305
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCc1nnc([nH]1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C18H23N7O2/c1-11-20-16(23-22-11)5-7-19-17(27)12-3-4-15-14(9-12)21-18(24(15)2)25-8-6-13(26)10-25/h3-4,9,13,26H,5-8,10H2,1-2H3,(H,19,27)(H,20,22,23)/t13-/m0/s1
• InChIKey: AKKHAHXICSKJON-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: -0.68
• LOG S: -2.62
• 极化表面积: 111.96 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3

JChem

• 摩尔折射率: 102.8518 cm^3
• 极化性: 38.625717 Å^3
• 极化表面积: 111.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.656267
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.4754422
• LogD (pH = 7.4): -0.3161697
• Log P: -0.3133145