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

• ChemBase编号: 378176
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N(CCc1c[nH]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)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C20H25N5O3/c1-24(9-8-13-11-21-22-12-13)19(27)14-2-7-18-17(10-14)23-20(28)25(18)15-3-5-16(26)6-4-15/h2,7,10-12,15-16,26H,3-6,8-9H2,1H3,(H,21,22)(H,23,28)/t15-,16-
• InChIKey: FWGSBWFYKXKWAA-WKILWMFISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.725159
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2181305
• LogD (pH = 7.4): 1.2182678
• Log P: 1.2182715
• 摩尔折射率: 107.7212 cm^3
• 极化性: 39.497498 Å^3
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.07
• LOG S: -2.65
• 极化表面积: 107.01 Å^2
• 可自由旋转的化学键: 5