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

• ChemBase编号: 115546
• 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)cc(n1)CC
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C11H12N4O3/c1-3-7-4-9(16)14-11(13-7)15-6(2)8(5-12-15)10(17)18/h4-5H,3H2,1-2H3,(H,17,18)(H,13,14,16)
• InChIKey: SGOOWXQFITXWNM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11986628
• PubChem SID: 162100841
• PubChem CID: 33677691

理论计算性质

• Acid pKa: 3.2454681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8210709
• LogD (pH = 7.4): -3.015206
• Log P: 0.42417043
• 摩尔折射率: 75.9401 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: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 0.35406

产品相关信息

• 纯度: 95+%