3-(2-hydroxyphenyl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 476325
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1CC(NC(=O)c2[nH]nc(c2)c2ccccc2O)c2c(N1)cccc2
• InChI: InChI=1S/C19H16N4O3/c24-17-8-4-2-6-12(17)15-9-16(23-22-15)19(26)21-14-10-18(25)20-13-7-3-1-5-11(13)14/h1-9,14,24H,10H2,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: LBTQOZVUJYWDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.812792
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.961332
• LogD (pH = 7.4): 1.9452399
• Log P: 1.96155
• 摩尔折射率: 97.6292 cm^3
• 极化性: 37.11521 Å^3
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.0
• LOG S: -2.47
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 3