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

• ChemBase编号: 115632
• 分子式: C10H10N4O3
• 平均质量: 234.2114
• 单一同位素质量: 234.0752902
• SMILES: c1(n2c(c(cn2)C(=O)O)C)[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C10H10N4O3/c1-5-3-8(15)13-10(12-5)14-6(2)7(4-11-14)9(16)17/h3-4H,1-2H3,(H,16,17)(H,12,13,15)
• InChIKey: SOUCIWRYGSLIPW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107008
• PubChem CID: 24277269

理论计算性质

• Acid pKa: 3.24508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3435996
• LogD (pH = 7.4): -3.5377295
• Log P: -0.09835197
• 摩尔折射率: 71.4161 cm^3
• 极化性: 21.543745 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: -0.12094

产品相关信息

• 纯度: 95+%