N-[(6-methylquinolin-5-yl)methyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 777811
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCc1c2c(nccc2)ccc1C
• Canonical SMILES: O=C(c1cc(=O)n([nH]1)c1ccccc1)NCc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C21H18N4O2/c1-14-9-10-18-16(8-5-11-22-18)17(14)13-23-21(27)19-12-20(26)25(24-19)15-6-3-2-4-7-15/h2-12,24H,13H2,1H3,(H,23,27)
• InChIKey: GKQYYWBWOMCSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methylquinolin-5-yl)methyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(6-methylquinolin-5-yl)methyl]-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-[(6-methylquinolin-5-yl)methyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 5.1259847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9716797
• LogD (pH = 7.4): 1.3191584
• Log P: 2.1782022
• 摩尔折射率: 113.9152 cm^3
• 极化性: 40.078236 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.71
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4