1-(4,6-dimethylpyrimidin-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 244917
• 分子式: C11H12N4O2
• 平均质量: 232.23858
• 单一同位素质量: 232.09602564
• SMILES: n1(nc(cc1C)C(=O)O)c1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C11H12N4O2/c1-6-4-7(2)13-11(12-6)15-8(3)5-9(14-15)10(16)17/h4-5H,1-3H3,(H,16,17)
• InChIKey: CGTWWBOASFVOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazole-3-carboxylic acid
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD10002155
• PubChem SID: 164300827
• PubChem CID: 24251917

理论计算性质

• Acid pKa: 3.1645408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99196637
• LogD (pH = 7.4): -2.131663
• Log P: 1.3200749
• 摩尔折射率: 62.2469 cm^3
• 极化性: 22.651081 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 189 - 191°C
• 疏水性(logP): 1.301

产品相关信息

• 纯度: 95%