N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 790233
• 分子式: C32H30N4O3
• 平均质量: 518.6056
• 单一同位素质量: 518.23179084
• SMILES: c1(nc2c(cc1CN(C(=O)c1ccc(n3nccc3)cc1)C1CC1)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2c(cc1CN(C(=O)c1ccc(cc1)n1cccn1)C1CC1)cccc2C)OC
• InChI: InChI=1S/C32H30N4O3/c1-21-6-4-7-23-18-24(31(34-30(21)23)28-19-27(38-2)14-15-29(28)39-3)20-35(25-12-13-25)32(37)22-8-10-26(11-9-22)36-17-5-16-33-36/h4-11,14-19,25H,12-13,20H2,1-3H3
• InChIKey: SNROBCMLRBYARG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-4-(pyrazol-1-yl)benzamide
• 别名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.9350963
• LogD (pH = 7.4): 5.9358935
• Log P: 5.9359035
• 摩尔折射率: 151.7684 cm^3
• 极化性: 60.904057 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.37
• LOG S: -6.32
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6