N-methyl-2-oxo-N-(1H-pyrazol-3-ylmethyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 546206
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(Cc1n[nH]cc1)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C19H23N5O3/c1-23(11-13-8-9-20-22-13)18(26)12-2-7-17-16(10-12)21-19(27)24(17)14-3-5-15(25)6-4-14/h2,7-10,14-15,25H,3-6,11H2,1H3,(H,20,22)(H,21,27)/t14-,15-
• InChIKey: NGISWTBXPKPGFO-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-(1H-pyrazol-3-ylmethyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-(1H-pyrazol-3-ylmethyl)-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(trans-4-hydroxycyclohexyl)-N-methyl-2-oxo-N-(1H-pyrazol-3-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.721678
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0110238
• LogD (pH = 7.4): 1.0110794
• Log P: 1.0110822
• 摩尔折射率: 102.444 cm^3
• 极化性: 37.663193 Å^3
• 极化表面积: 101.56 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: 3
• Log P: -0.35
• LOG S: -3.44
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 4