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

• ChemBase编号: 527780
• 分子式: C28H26N4O3
• 平均质量: 466.53104
• 单一同位素质量: 466.20049071
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNCc1c2c(ccc1)cccc2
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1cccc2c1cccc2)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C28H26N4O3/c1-3-35-28(34)23-17-30-32(25-15-27(33)31(2)24-14-7-6-13-22(24)25)26(23)18-29-16-20-11-8-10-19-9-4-5-12-21(19)20/h4-15,17,29H,3,16,18H2,1-2H3
• InChIKey: HXFCYARERHXVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-5-{[(naphthalen-1-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-{[(naphthalen-1-ylmethyl)amino]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)-5-{[(1-naphthylmethyl)amino]methyl}-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): 1.6934873
• LogD (pH = 7.4): 3.3101044
• Log P: 3.64963
• 摩尔折射率: 147.9497 cm^3
• 极化性: 52.975723 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: 4.13
• LOG S: -5.24
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 6