N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 630347
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)Nc1c(n(nc1)C)C
• Canonical SMILES: O=C(Cn1c(C)cc(=O)c2c1cccc2)Nc1cnn(c1C)C
• InChI: InChI=1S/C17H18N4O2/c1-11-8-16(22)13-6-4-5-7-15(13)21(11)10-17(23)19-14-9-18-20(3)12(14)2/h4-9H,10H2,1-3H3,(H,19,23)
• InChIKey: JCAPFMZUXKOXEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-(1,5-dimethylpyrazol-4-yl)-2-(2-methyl-4-oxoquinolin-1-yl)acetamide
• 别名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-(2-methyl-4-oxoquinolin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.81939
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.527572
• LogD (pH = 7.4): 1.5276251
• Log P: 1.5276417
• 摩尔折射率: 103.4876 cm^3
• 极化性: 32.72737 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.68
• LOG S: -2.9
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 3