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

• ChemBase编号: 763220
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nc([nH]n1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H21N7O2/c1-10-19-15(22-21-10)8-18-16(26)11-3-4-14-13(7-11)20-17(23(14)2)24-6-5-12(25)9-24/h3-4,7,12,25H,5-6,8-9H2,1-2H3,(H,18,26)(H,19,21,22)/t12-/m0/s1
• InChIKey: CPWYSZMYDMNFPM-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045268
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.61501086
• LogD (pH = 7.4): 0.7637259
• Log P: 0.7756442
• 摩尔折射率: 98.0266 cm^3
• 极化性: 36.77843 Å^3
• 极化表面积: 111.96 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: 5
• 质子供体: 3
• Log P: -0.85
• LOG S: -2.38
• 极化表面积: 111.96 Å^2
• 可自由旋转的化学键: 4