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

• ChemBase编号: 655173
• 分子式: C22H24N6O3
• 平均质量: 420.46436
• 单一同位素质量: 420.19098866
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNCCn1cncc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCCn1cncc1)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C22H24N6O3/c1-3-31-22(30)17-13-25-28(20(17)14-23-8-10-27-11-9-24-15-27)19-12-21(29)26(2)18-7-5-4-6-16(18)19/h4-7,9,11-13,15,23H,3,8,10,14H2,1-2H3
• InChIKey: SRCNFTARBFRDSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[2-(1H-imidazol-1-yl)ethyl]amino}methyl)-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-({[2-(imidazol-1-yl)ethyl]amino}methyl)-1-(1-methyl-2-oxoquinolin-4-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-({[2-(1H-imidazol-1-yl)ethyl]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): -1.258514
• LogD (pH = 7.4): 0.53621775
• Log P: 0.84260714
• 摩尔折射率: 128.8274 cm^3
• 极化性: 44.05121 Å^3
• 极化表面积: 94.28 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: 8
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.27
• 极化表面积: 95.97 Å^2
• 可自由旋转的化学键: 7