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

• ChemBase编号: 831910
• 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)NCc1cn(nc1)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)NCc1cnn(c1)C
• InChI: InChI=1S/C19H23N5O3/c1-23-11-12(10-21-23)9-20-18(26)13-2-7-17-16(8-13)22-19(27)24(17)14-3-5-15(25)6-4-14/h2,7-8,10-11,14-15,25H,3-6,9H2,1H3,(H,20,26)(H,22,27)/t14-,15-
• InChIKey: DXXVXEAHIWPHGE-SHTZXODSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.727981
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8295295
• LogD (pH = 7.4): 0.8296073
• Log P: 0.8296103
• 摩尔折射率: 113.2855 cm^3
• 极化性: 37.58461 Å^3
• 极化表面积: 99.49 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: 0.24
• LOG S: -3.0
• 极化表面积: 104.94 Å^2
• 可自由旋转的化学键: 4