1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase编号: 115635
• 分子式: C11H12N4O3
• 平均质量: 248.23798
• 单一同位素质量: 248.09094026
• SMILES: c1(n2c(c(cn2)C(=O)O)C)[nH]c(=O)c(c(n1)C)C
• Canonical SMILES: OC(=O)c1cnn(c1C)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C11H12N4O3/c1-5-6(2)13-11(14-9(5)16)15-7(3)8(4-12-15)10(17)18/h4H,1-3H3,(H,17,18)(H,13,14,16)
• InChIKey: SVWPWYBYZOQLLA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162106976
• PubChem CID: 52903988

理论计算性质

• Acid pKa: 3.244813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9480538
• LogD (pH = 7.4): -3.142195
• Log P: 0.29719853
• 摩尔折射率: 75.7732 cm^3
• 极化性: 23.36351 Å^3
• 极化表面积: 96.58 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

• 分配系数: 0.13606

产品相关信息

• 纯度: 95+%