2-(1-ethyl-5-methyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid

• ChemBase编号: 122190
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: c1(c2nc3c(c(c2)C(=O)O)cccc3)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C16H15N3O2/c1-3-19-10(2)13(9-17-19)15-8-12(16(20)21)11-6-4-5-7-14(11)18-15/h4-9H,3H2,1-2H3,(H,20,21)
• InChIKey: CRNFDTHNNLRGKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-5-methyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
• IUPAC传统名: 2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxylic acid
• 别名: 2-(1-ethyl-5-methyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid

登记号

• PubChem SID: 162216543
• PubChem CID: 7017785

理论计算性质

• Acid pKa: 3.570157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8713664
• LogD (pH = 7.4): -0.55092514
• Log P: 2.6655324
• 摩尔折射率: 90.8014 cm^3
• 极化性: 32.425613 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true