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

• ChemBase编号: 417286
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNCC1CCCCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCC1CCCCC1)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C24H30N4O3/c1-3-31-24(30)19-15-26-28(22(19)16-25-14-17-9-5-4-6-10-17)21-13-23(29)27(2)20-12-8-7-11-18(20)21/h7-8,11-13,15,17,25H,3-6,9-10,14,16H2,1-2H3
• InChIKey: DGDWCXTXGHIULQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(cyclohexylmethyl)amino]methyl}-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(cyclohexylmethyl)amino]methyl}-1-(1-methyl-2-oxoquinolin-4-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[(cyclohexylmethyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44424734
• LogD (pH = 7.4): 2.1714873
• Log P: 3.0499635
• 摩尔折射率: 132.6319 cm^3
• 极化性: 46.18476 Å^3
• 极化表面积: 76.46 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: 6
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.0
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 6