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

• ChemBase编号: 643300
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(C(=O)N(CCc2c[nH]nc2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CN(C(=O)c1cc(=O)[nH]c2c1cccc2)CCc1c[nH]nc1
• InChI: InChI=1S/C16H16N4O2/c1-20(7-6-11-9-17-18-10-11)16(22)13-8-15(21)19-14-5-3-2-4-12(13)14/h2-5,8-10H,6-7H2,1H3,(H,17,18)(H,19,21)
• InChIKey: AYGVMCSOZOTKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-methyl-2-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-quinoline-4-carboxamide
• 别名: N-methyl-2-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.32754
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0458161
• LogD (pH = 7.4): 1.0459551
• Log P: 1.0459573
• 摩尔折射率: 85.949 cm^3
• 极化性: 31.127922 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.75
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4