N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 566705
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1ccc(c2c1cccn2)OC)C)C
• InChI: InChI=1S/C20H24N4O2/c1-5-7-15-12-17(24(3)22-15)20(25)23(2)13-14-9-10-18(26-4)19-16(14)8-6-11-21-19/h6,8-12H,5,7,13H2,1-4H3
• InChIKey: NUEHZSOUZPRFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethyl-5-propylpyrazole-3-carboxamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6195061
• LogD (pH = 7.4): 2.620024
• Log P: 2.6200306
• 摩尔折射率: 112.5272 cm^3
• 极化性: 39.59215 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.71
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6