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

• ChemBase编号: 504302
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: c1(nc2c(cc1CN(C(=O)Cn1nc(cc1)C)C1CC1)cccc2C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2c(cc1CN(C(=O)Cn1ccc(n1)C)C1CC1)cccc2C)OC
• InChI: InChI=1S/C28H30N4O3/c1-18-6-5-7-20-14-21(16-32(22-8-9-22)26(33)17-31-13-12-19(2)30-31)28(29-27(18)20)24-15-23(34-3)10-11-25(24)35-4/h5-7,10-15,22H,8-9,16-17H2,1-4H3
• InChIKey: KLYPSQKOJURETG-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}-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-cyclopropyl-N-{[2-(2,5-dimethoxyphenyl)-8-methyl-3-quinolinyl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.22808
• LogD (pH = 7.4): 4.2296953
• Log P: 4.229716
• 摩尔折射率: 145.73 cm^3
• 极化性: 54.413322 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -5.47
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6