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

• ChemBase编号: 124177
• 分子式: C12H14N4O4
• 平均质量: 278.26396
• 单一同位素质量: 278.10150495
• SMILES: n1(c2nc(cc(n2)C)C)c(=O)c(c([nH]1)C(=O)O)CCO
• Canonical SMILES: OCCc1c([nH]n(c1=O)c1nc(C)cc(n1)C)C(=O)O
• InChI: InChI=1S/C12H14N4O4/c1-6-5-7(2)14-12(13-6)16-10(18)8(3-4-17)9(15-16)11(19)20/h5,15,17H,3-4H2,1-2H3,(H,19,20)
• InChIKey: ONRRAUZLIKBFLA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13196008
• PubChem SID: 162218530
• PubChem CID: 45588610

理论计算性质

• Acid pKa: 2.2119122
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.7888527
• LogD (pH = 7.4): -4.55147
• Log P: -2.099781
• 摩尔折射率: 80.3013 cm^3
• 极化性: 25.783606 Å^3
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.486

产品相关信息

• 纯度: 95%