4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzamide

• ChemBase编号: 478984
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC2CC(=O)Nc3c2cccc3)cc1
• Canonical SMILES: O=C1CC(NC(=O)c2ccc(cc2)Cn2nc(cc2C)C)c2c(N1)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-14-11-15(2)26(25-14)13-16-7-9-17(10-8-16)22(28)24-20-12-21(27)23-19-6-4-3-5-18(19)20/h3-11,20H,12-13H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: BIUPYZPTLHDCNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.57241
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.488351
• LogD (pH = 7.4): 2.4910839
• Log P: 2.4911191
• 摩尔折射率: 120.5764 cm^3
• 极化性: 40.427193 Å^3
• 极化表面积: 76.02 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: 2.05
• LOG S: -3.68
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4