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

• ChemBase编号: 578325
• 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(c2)C(=O)NCc1cn(nc1)CC)CC1CC1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C24H31N5O2/c1-2-27-15-18(14-26-27)13-25-23(30)19-10-11-21-22(12-19)28(16-17-8-9-17)24(31)29(21)20-6-4-3-5-7-20/h10-12,14-15,17,20H,2-9,13,16H2,1H3,(H,25,30)
• InChIKey: GZMIDSDHYJEZAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.365328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3986378
• LogD (pH = 7.4): 3.3987124
• Log P: 3.3987134
• 摩尔折射率: 131.4225 cm^3
• 极化性: 45.398193 Å^3
• 极化表面积: 70.47 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: 3.73
• LOG S: -6.58
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 7