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

• ChemBase编号: 831146
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c1-14-10-18(24)16-6-4-5-7-17(16)23(14)13-19(25)21(2)9-8-15-11-20-22(3)12-15/h4-7,10-12H,8-9,13H2,1-3H3
• InChIKey: SCDPKHUDFHNOCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.982698
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5472193
• LogD (pH = 7.4): 1.547321
• Log P: 1.5473223
• 摩尔折射率: 111.0438 cm^3
• 极化性: 36.491013 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.14
• LOG S: -2.64
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5