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

• ChemBase编号: 314776
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: n1(c2cc(=O)n(c3c2cccc3)C)c(c(cn1)C(=O)OCC)CNCc1cnccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1CNCc1cccnc1)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C23H23N5O3/c1-3-31-23(30)18-14-26-28(21(18)15-25-13-16-7-6-10-24-12-16)20-11-22(29)27(2)19-9-5-4-8-17(19)20/h4-12,14,25H,3,13,15H2,1-2H3
• InChIKey: VNDAGGDDJGBJDT-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-{[(pyridin-3-ylmethyl)amino]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(1-methyl-2-oxoquinolin-4-yl)-5-{[(pyridin-3-ylmethyl)amino]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)-5-{[(3-pyridinylmethyl)amino]methyl}-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): 0.102833405
• LogD (pH = 7.4): 1.3404377
• Log P: 1.4424809
• 摩尔折射率: 129.3426 cm^3
• 极化性: 44.559586 Å^3
• 极化表面积: 89.35 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: 1.46
• LOG S: -4.16
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 6