ethyl 5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 666869
• 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)CNCc1c(nn(c1)C)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1cn(nc1C)C)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C23H26N6O3/c1-5-32-23(31)18-12-25-29(21(18)13-24-11-16-14-27(3)26-15(16)2)20-10-22(30)28(4)19-9-7-6-8-17(19)20/h6-10,12,14,24H,5,11,13H2,1-4H3
• InChIKey: GDOVDXTYWKEANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-({[(1,3-dimethylpyrazol-4-yl)methyl]amino}methyl)-1-(1-methyl-2-oxoquinolin-4-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]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): -0.050054945
• LogD (pH = 7.4): 1.131722
• Log P: 1.2193836
• 摩尔折射率: 144.9944 cm^3
• 极化性: 45.800247 Å^3
• 极化表面积: 94.28 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: 8
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.6
• 极化表面积: 95.97 Å^2
• 可自由旋转的化学键: 6