3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 124894
• 分子式: C11H11N3O2
• 平均质量: 217.22394
• 单一同位素质量: 217.08512661
• SMILES: n1(nc(c(c1C)C(=O)O)C)c1ncccc1
• Canonical SMILES: OC(=O)c1c(C)nn(c1C)c1ccccn1
• InChI: InChI=1S/C11H11N3O2/c1-7-10(11(15)16)8(2)14(13-7)9-5-3-4-6-12-9/h3-6H,1-2H3,(H,15,16)
• InChIKey: VWEFKMQPNDCLII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC传统名: 3,5-dimethyl-1-(pyridin-2-yl)pyrazole-4-carboxylic acid
• 别名: 3,5-dimethyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid

登记号

• PubChem SID: 162219247
• PubChem CID: 16786276

理论计算性质

• Acid pKa: 3.1825478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0206422
• LogD (pH = 7.4): -2.0478194
• Log P: 1.0263104
• 摩尔折射率: 59.5737 cm^3
• 极化性: 21.730013 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