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

• ChemBase编号: 726094
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(nccc1CCC(=O)N(Cc1c2c(nccc2)c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CCc1ccnn1C)C
• InChI: InChI=1S/C19H22N4O2/c1-22(18(24)9-7-15-10-12-21-23(15)2)13-14-6-8-17(25-3)19-16(14)5-4-11-20-19/h4-6,8,10-12H,7,9,13H2,1-3H3
• InChIKey: DYUAEPJHRQCOQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6118279
• LogD (pH = 7.4): 1.6123755
• Log P: 1.6123825
• 摩尔折射率: 107.5142 cm^3
• 极化性: 38.04103 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: 0.82
• LOG S: -2.37
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6