N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 453081
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: CCC(C(=O)N(Cc1ccc(c2c1cccn2)OC)C)n1cccn1
• InChI: InChI=1S/C19H22N4O2/c1-4-16(23-12-6-11-21-23)19(24)22(2)13-14-8-9-17(25-3)18-15(14)7-5-10-20-18/h5-12,16H,4,13H2,1-3H3
• InChIKey: RNIPDUZVSAJKQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-2-(pyrazol-1-yl)butanamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.334702
• LogD (pH = 7.4): 2.335235
• Log P: 2.3352418
• 摩尔折射率: 106.6766 cm^3
• 极化性: 38.123158 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: 1.72
• LOG S: -3.14
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6