ethyl 5-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 457768
• 分子式: C23H26N6O3
• 平均质量: 434.49094
• 单一同位素质量: 434.20663872
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNCCCn1cncc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCCCn1cncc1)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C23H26N6O3/c1-3-32-23(31)18-14-26-29(21(18)15-24-9-6-11-28-12-10-25-16-28)20-13-22(30)27(2)19-8-5-4-7-17(19)20/h4-5,7-8,10,12-14,16,24H,3,6,9,11,15H2,1-2H3
• InChIKey: RHIBTMDZDYAJPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-({[3-(imidazol-1-yl)propyl]amino}methyl)-1-(1-methyl-2-oxoquinolin-4-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-1-(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9466012
• LogD (pH = 7.4): 0.23852305
• Log P: 0.90256685
• 摩尔折射率: 133.6928 cm^3
• 极化性: 45.88885 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.03
• LOG S: -4.67
• 极化表面积: 95.97 Å^2
• 可自由旋转的化学键: 8