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

• ChemBase编号: 539143
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNCc1oc(cc1)C
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1ccc(o1)C)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C23H24N4O4/c1-4-30-23(29)18-13-25-27(21(18)14-24-12-16-10-9-15(2)31-16)20-11-22(28)26(3)19-8-6-5-7-17(19)20/h5-11,13,24H,4,12,14H2,1-3H3
• InChIKey: VDLQOTOWGWZZJA-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-({[(5-methylfuran-2-yl)methyl]amino}methyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-({[(5-methylfuran-2-yl)methyl]amino}methyl)pyrazole-4-carboxylate
• 别名: ethyl 5-({[(5-methyl-2-furyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2243836
• LogD (pH = 7.4): 1.8987806
• Log P: 1.9199613
• 摩尔折射率: 129.0401 cm^3
• 极化性: 44.101254 Å^3
• 极化表面积: 89.6 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: 7
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.1
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 6