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

• ChemBase编号: 854284
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)c1cc(n2nccc2)ccc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C22H20N4O2/c1-25(15-17-9-10-20(28-2)21-19(17)8-4-11-23-21)22(27)16-6-3-7-18(14-16)26-13-5-12-24-26/h3-14H,15H2,1-2H3
• InChIKey: LEWSAUVJUUUJRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(pyrazol-1-yl)benzamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-3-(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): 3.0810208
• LogD (pH = 7.4): 3.081507
• Log P: 3.0815132
• 摩尔折射率: 108.2886 cm^3
• 极化性: 42.672764 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