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

• ChemBase编号: 739418
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(Cc1n[nH]cc1)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C18H22N6O2/c1-22(10-13-5-7-19-21-13)17(26)12-3-4-16-15(9-12)20-18(23(16)2)24-8-6-14(25)11-24/h3-5,7,9,14,25H,6,8,10-11H2,1-2H3,(H,19,21)/t14-/m0/s1
• InChIKey: SNVVVLGWIMMFOW-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.096217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.78604347
• LogD (pH = 7.4): 0.9393061
• Log P: 0.9416952
• 摩尔折射率: 99.2756 cm^3
• 极化性: 37.718906 Å^3
• 极化表面积: 90.28 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: -0.84
• LOG S: -2.38
• 极化表面积: 90.28 Å^2
• 可自由旋转的化学键: 4