N-{4-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

• ChemBase编号: 580070
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)C1c2c(NC(=O)C1)cc(NC(=O)C)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1c[nH]nc1c1cc(C)ccc1C)NC(=O)C
• InChI: InChI=1S/C22H22N4O2/c1-12-4-5-13(2)17(8-12)22-19(11-23-26-22)18-10-21(28)25-20-9-15(24-14(3)27)6-7-16(18)20/h4-9,11,18H,10H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)
• InChIKey: LHKOVPWPPWHLMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.379459
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.539129
• LogD (pH = 7.4): 3.5392528
• Log P: 3.5392547
• 摩尔折射率: 112.2265 cm^3
• 极化性: 42.076313 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 2.47
• LOG S: -4.04
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3