1-(4-methanesulfonylphenyl)-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 334698
• 分子式: C12H12N2O4S
• 平均质量: 280.29968
• 单一同位素质量: 280.05177787
• SMILES: n1c(cc(n1c1ccc(S(=O)(=O)C)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c(c1)C)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C12H12N2O4S/c1-8-7-11(12(15)16)13-14(8)9-3-5-10(6-4-9)19(2,17)18/h3-7H,1-2H3,(H,15,16)
• InChIKey: AGXRELLKUVNFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonylphenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(4-methanesulfonylphenyl)-5-methylpyrazole-3-carboxylic acid
• 别名: 5-methyl-1-[4-(methylsulfonyl)phenyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1681972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1659443
• LogD (pH = 7.4): -2.3087149
• Log P: 1.1423674
• 摩尔折射率: 70.4572 cm^3
• 极化性: 27.542284 Å^3
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -1.53
• 极化表面积: 89.26 Å^2
• 可自由旋转的化学键: 3