N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 405559
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1n(c(c(c1C)CCC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C)C)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CCc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C21H26N4O2/c1-14-17(15(2)25(4)23-14)9-11-20(26)24(3)13-16-8-10-19(27-5)21-18(16)7-6-12-22-21/h6-8,10,12H,9,11,13H2,1-5H3
• InChIKey: YKQFWOXRTRLZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1762648
• LogD (pH = 7.4): 2.179183
• Log P: 2.1792204
• 摩尔折射率: 117.2239 cm^3
• 极化性: 41.566864 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: 1.74
• LOG S: -3.36
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6