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

• ChemBase编号: 441415
• 分子式: C23H26N6O3
• 平均质量: 434.49094
• 单一同位素质量: 434.20663872
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CN(CCn1nccc1)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CN(CCn1cccn1)C)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C23H26N6O3/c1-4-32-23(31)18-15-25-29(21(18)16-26(2)12-13-28-11-7-10-24-28)20-14-22(30)27(3)19-9-6-5-8-17(19)20/h5-11,14-15H,4,12-13,16H2,1-3H3
• InChIKey: LAFBRLZVGOIYAS-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-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-({methyl[2-(pyrazol-1-yl)ethyl]amino}methyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)-5-({methyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.670112
• LogD (pH = 7.4): 1.5138135
• Log P: 1.5483091
• 摩尔折射率: 145.174 cm^3
• 极化性: 45.88297 Å^3
• 极化表面积: 85.49 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: 0
• Log P: 2.67
• LOG S: -3.22
• 极化表面积: 87.18 Å^2
• 可自由旋转的化学键: 7