N-[6-methoxy-2-oxo-4-(1-phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

• ChemBase编号: 356952
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(n(ncc1)c1ccccc1)C1c2c(NC(=O)C1)cc(NC(=O)C)c(c2)OC
• Canonical SMILES: COc1cc2c(cc1NC(=O)C)NC(=O)CC2c1ccnn1c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c1-13(26)23-18-12-17-15(10-20(18)28-2)16(11-21(27)24-17)19-8-9-22-25(19)14-6-4-3-5-7-14/h3-10,12,16H,11H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: ABRJGROMQHCRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-methoxy-2-oxo-4-(1-phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinolin-7-yl]acetamide
• IUPAC传统名: N-[6-methoxy-2-oxo-4-(2-phenylpyrazol-3-yl)-3,4-dihydro-1H-quinolin-7-yl]acetamide
• 别名: N-[6-methoxy-2-oxo-4-(1-phenyl-1H-pyrazol-5-yl)-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.415605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9453034
• LogD (pH = 7.4): 1.9453424
• Log P: 1.945347
• 摩尔折射率: 108.4719 cm^3
• 极化性: 40.383156 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.19
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4