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

• ChemBase编号: 542078
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNC1CC(OCC1)(C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CNC1CCOC(C1)(C)C)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C24H30N4O4/c1-5-31-23(30)18-14-26-28(21(18)15-25-16-10-11-32-24(2,3)13-16)20-12-22(29)27(4)19-9-7-6-8-17(19)20/h6-9,12,14,16,25H,5,10-11,13,15H2,1-4H3
• InChIKey: ZYRCANUQBHWAHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(2,2-dimethyloxan-4-yl)amino]methyl}-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(2,2-dimethyloxan-4-yl)amino]methyl}-1-(1-methyl-2-oxoquinolin-4-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)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): -0.84795165
• LogD (pH = 7.4): 0.885427
• Log P: 1.594018
• 摩尔折射率: 134.4194 cm^3
• 极化性: 46.88712 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.57
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5