N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 788583
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2c(nccc2)c(cc1)OC)CN(C(=O)CCCc1c[nH]nc1)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)CCCc1c[nH]nc1)C
• InChI: InChI=1S/C19H22N4O2/c1-23(18(24)7-3-5-14-11-21-22-12-14)13-15-8-9-17(25-2)19-16(15)6-4-10-20-19/h4,6,8-12H,3,5,7,13H2,1-2H3,(H,21,22)
• InChIKey: QSSBEEZNMWZWTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1686022
• LogD (pH = 7.4): 2.1691742
• Log P: 2.1691813
• 摩尔折射率: 96.8677 cm^3
• 极化性: 38.1225 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.84
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7