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

• ChemBase编号: 780020
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1(nccc1)c1ccc(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)cc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C22H20N4O2/c1-25(15-17-8-11-20(28-2)21-19(17)5-3-12-23-21)22(27)16-6-9-18(10-7-16)26-14-4-13-24-26/h3-14H,15H2,1-2H3
• InChIKey: PHDYEKADSJQZON-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-1-yl)benzamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(pyrazol-1-yl)benzamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0810206
• LogD (pH = 7.4): 3.081507
• Log P: 3.0815132
• 摩尔折射率: 108.2886 cm^3
• 极化性: 42.672318 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.39
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5