N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 451720
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N(C)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)c1ccccc1)Cc1cc2ccc(cc2nc1N(C)C)OC
• InChI: InChI=1S/C26H29N5O3/c1-30(2)25-20(14-19-10-11-21(34-4)15-22(19)27-25)17-31(12-13-33-3)26(32)24-16-23(28-29-24)18-8-6-5-7-9-18/h5-11,14-16H,12-13,17H2,1-4H3,(H,28,29)
• InChIKey: LYHVOPRRVLVVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-{[2-(dimethylamino)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.36984
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.352721
• LogD (pH = 7.4): 3.889475
• Log P: 3.9084814
• 摩尔折射率: 134.0416 cm^3
• 极化性: 52.53845 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.08
• LOG S: -5.62
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 6