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

• ChemBase编号: 700374
• 分子式: C26H28N6O3
• 平均质量: 472.53892
• 单一同位素质量: 472.22228879
• SMILES: n1(c(c(cn1)C(=O)OCC)CN1CCN(c2ncccc2)CC1)c1cc(=O)n(c2c1cccc2)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCN(CC1)c1ccccn1)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C26H28N6O3/c1-3-35-26(34)20-17-28-32(22-16-25(33)29(2)21-9-5-4-8-19(21)22)23(20)18-30-12-14-31(15-13-30)24-10-6-7-11-27-24/h4-11,16-17H,3,12-15,18H2,1-2H3
• InChIKey: VCJXNEUDNOQPSL-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-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)-5-{[4-(2-pyridinyl)-1-piperazinyl]methyl}-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6834042
• LogD (pH = 7.4): 2.4174478
• Log P: 2.433753
• 摩尔折射率: 146.8868 cm^3
• 极化性: 50.50168 Å^3
• 极化表面积: 83.8 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: 0
• Log P: 3.05
• LOG S: -4.34
• 极化表面积: 85.49 Å^2
• 可自由旋转的化学键: 5