2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 750755
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)Nc1n(ncc1)C(C(C)C)C
• Canonical SMILES: O=C(Nc1ccnn1C(C(C)C)C)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C20H24N4O2/c1-13(2)15(4)24-18(9-10-21-24)22-19(25)12-23-17-8-6-5-7-16(17)14(3)11-20(23)26/h5-11,13,15H,12H2,1-4H3,(H,22,25)
• InChIKey: PQGPMHQWVPZZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(4-methyl-2-oxoquinolin-1-yl)-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]acetamide
• 别名: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-(4-methyl-2-oxoquinolin-1(2H)-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.850844
• LogD (pH = 7.4): 2.8508334
• Log P: 2.8509176
• 摩尔折射率: 113.3587 cm^3
• 极化性: 38.402298 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.117579

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.56
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5