5-methyl-1-(quinolin-3-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 731931
• 分子式: C14H11N3O2
• 平均质量: 253.25604
• 单一同位素质量: 253.08512661
• SMILES: n1n(c(cc1C(=O)O)C)c1cc2c(nc1)cccc2
• Canonical SMILES: OC(=O)c1nn(c(c1)C)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C14H11N3O2/c1-9-6-13(14(18)19)16-17(9)11-7-10-4-2-3-5-12(10)15-8-11/h2-8H,1H3,(H,18,19)
• InChIKey: WLKRZIOMUXNFSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(quinolin-3-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-1-(quinolin-3-yl)pyrazole-3-carboxylic acid
• 别名: 5-methyl-1-quinolin-3-yl-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0594099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2177748
• LogD (pH = 7.4): -0.9759593
• Log P: 1.3300945
• 摩尔折射率: 70.3749 cm^3
• 极化性: 28.121563 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.69
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 2