1-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 828803
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)n(ncc1)CC
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccnn1CC)C
• InChI: InChI=1S/C18H20N4O2/c1-4-22-15(9-11-20-22)18(23)21(2)12-13-7-8-16(24-3)17-14(13)6-5-10-19-17/h5-11H,4,12H2,1-3H3
• InChIKey: XWNMMNFMYHJQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6999146
• LogD (pH = 7.4): 1.7003583
• Log P: 1.7003639
• 摩尔折射率: 103.4564 cm^3
• 极化性: 35.987206 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: 0.11
• LOG S: -2.97
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5