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

• ChemBase编号: 414520
• 分子式: C25H24N4O5
• 平均质量: 460.48186
• 单一同位素质量: 460.17466989
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNCc1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1ccc2c(c1)OCO2)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C25H24N4O5/c1-3-32-25(31)18-13-27-29(20-11-24(30)28(2)19-7-5-4-6-17(19)20)21(18)14-26-12-16-8-9-22-23(10-16)34-15-33-22/h4-11,13,26H,3,12,14-15H2,1-2H3
• InChIKey: ASPPWESGALDVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-1-(1-methyl-2-oxoquinolin-4-yl)pyrazole-4-carboxylate
• 别名: ethyl 5-{[(1,3-benzodioxol-5-ylmethyl)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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8030985
• LogD (pH = 7.4): 2.1453886
• Log P: 2.2833867
• 摩尔折射率: 137.2664 cm^3
• 极化性: 47.939083 Å^3
• 极化表面积: 94.92 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: 2.52
• LOG S: -4.28
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6