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

• ChemBase编号: 782525
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N(CCc1c[nH]nc1)C)c2)CC1CC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)CCc1c[nH]nc1
• InChI: InChI=1S/C24H31N5O2/c1-27(12-11-18-14-25-26-15-18)23(30)19-9-10-21-22(13-19)28(16-17-7-8-17)24(31)29(21)20-5-3-2-4-6-20/h9-10,13-15,17,20H,2-8,11-12,16H2,1H3,(H,25,26)
• InChIKey: RODSXTUXJWCQBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-methyl-2-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-methyl-2-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-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: 14.29559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4304256
• LogD (pH = 7.4): 3.4305649
• Log P: 3.4305668
• 摩尔折射率: 121.1096 cm^3
• 极化性: 45.4797 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -5.7
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 7