1-(3,5-dimethylphenyl)-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 247430
• 分子式: C13H14N2O2
• 平均质量: 230.26246
• 单一同位素质量: 230.1055277
• SMILES: n1n(c(cc1C(=O)O)C)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C13H14N2O2/c1-8-4-9(2)6-11(5-8)15-10(3)7-12(14-15)13(16)17/h4-7H,1-3H3,(H,16,17)
• InChIKey: JIPYFKORUPMWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
• 别名: 1-(3,5-dimethylphenyl)-5-methyl-1H-pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD09901159
• PubChem SID: 164303340
• PubChem CID: 24271260

理论计算性质

• Acid pKa: 3.1681955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0205889
• LogD (pH = 7.4): -0.12218085
• Log P: 3.3289018
• 摩尔折射率: 66.536 cm^3
• 极化性: 25.030903 Å^3
• 极化表面积: 55.12 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

• 疏水性(logP): 3.467

产品相关信息

• 纯度: 95%