N-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N-cyclopropyl-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 857043
• 分子式: C27H27ClN4O2
• 平均质量: 474.98188
• 单一同位素质量: 474.1822538
• SMILES: n1c(c(CN(C(=O)CCn2nc(cc2)C)C2CC2)cc2c1cc(cc2)OC)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)CCn1ccc(n1)C)C1CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C27H27ClN4O2/c1-18-11-13-31(30-18)14-12-26(33)32(23-8-9-23)17-21-15-20-5-10-24(34-2)16-25(20)29-27(21)19-3-6-22(28)7-4-19/h3-7,10-11,13,15-16,23H,8-9,12,14,17H2,1-2H3
• InChIKey: NDIYEBBDDSEAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N-cyclopropyl-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl}-N-cyclopropyl-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[2-(4-chlorophenyl)-7-methoxy-3-quinolinyl]methyl}-N-cyclopropyl-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7027893
• LogD (pH = 7.4): 4.714867
• Log P: 4.715023
• 摩尔折射率: 143.7298 cm^3
• 极化性: 53.81675 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 4.87
• LOG S: -6.56
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7