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

• ChemBase编号: 359103
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C19H22N4O2/c1-4-15(17-9-10-20-22(17)3)21-18(24)12-23-16-8-6-5-7-14(16)13(2)11-19(23)25/h5-11,15H,4,12H2,1-3H3,(H,21,24)
• InChIKey: YHVYCZJANIYWRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.162146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6666491
• LogD (pH = 7.4): 1.6667496
• Log P: 1.6667515
• 摩尔折射率: 107.8169 cm^3
• 极化性: 36.568592 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.15
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5