4-(azepane-1-carbonyl)-6,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 330587
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(C(=O)N2CCCCCC2)c2c(nc(c3cn(nc3)C)c1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1cnn(c1)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H26N4O/c1-15-10-16(2)21-18(11-15)19(22(27)26-8-6-4-5-7-9-26)12-20(24-21)17-13-23-25(3)14-17/h10-14H,4-9H2,1-3H3
• InChIKey: AZJCFFKUARSPHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepane-1-carbonyl)-6,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-(azepane-1-carbonyl)-6,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-(azepan-1-ylcarbonyl)-6,8-dimethyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.211524
• LogD (pH = 7.4): 4.211605
• Log P: 4.211606
• 摩尔折射率: 119.3441 cm^3
• 极化性: 43.205894 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.29
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2