1-methyl-3-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 114085
• 分子式: C14H16N2O2
• 平均质量: 244.28904
• 单一同位素质量: 244.12117776
• SMILES: c1(n(nc(c1)c1cc(c(cc1C)C)C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c(cc1c1cc(n(n1)C)C(=O)O)C
• InChI: InChI=1S/C14H16N2O2/c1-8-5-10(3)11(6-9(8)2)12-7-13(14(17)18)16(4)15-12/h5-7H,1-4H3,(H,17,18)
• InChIKey: GQPHHSOBANUSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 2-methyl-5-(2,4,5-trimethylphenyl)pyrazole-3-carboxylic acid
• 别名: 1-methyl-3-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid

登记号

• MDL号: MFCD21091631
• PubChem SID: 162099118
• PubChem CID: 52903488

理论计算性质

• Acid pKa: 3.277834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3423634
• LogD (pH = 7.4): 0.12009676
• Log P: 3.5520298
• 摩尔折射率: 81.9829 cm^3
• 极化性: 27.471058 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

• 分配系数: 2.443

产品相关信息

• 纯度: 95%