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

• ChemBase编号: 324316
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCc1nccs1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCc1nccs1
• InChI: InChI=1S/C17H19N5O2S/c1-21-14-3-2-11(16(24)19-9-15-18-5-7-25-15)8-13(14)20-17(21)22-6-4-12(23)10-22/h2-3,5,7-8,12,23H,4,6,9-10H2,1H3,(H,19,24)/t12-/m0/s1
• InChIKey: HMPPGRMQFQTWDY-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.226748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9044759
• LogD (pH = 7.4): 1.0618562
• Log P: 1.0643225
• 摩尔折射率: 95.7491 cm^3
• 极化性: 36.862694 Å^3
• 极化表面积: 83.28 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: 0.73
• LOG S: -2.43
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4