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

• ChemBase编号: 749803
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1(ncc(c1)C1c2c(NC(=O)C1)cc(NC(=O)C)cc2)c1c(C)cccc1
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cnn(c1)c1ccccc1C)NC(=O)C
• InChI: InChI=1S/C21H20N4O2/c1-13-5-3-4-6-20(13)25-12-15(11-22-25)18-10-21(27)24-19-9-16(23-14(2)26)7-8-17(18)19/h3-9,11-12,18H,10H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: VYVPGKOCSIDWCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.409677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.774357
• LogD (pH = 7.4): 2.7743914
• Log P: 2.7743921
• 摩尔折射率: 107.0954 cm^3
• 极化性: 39.62759 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.43
• LOG S: -3.9
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3