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

• ChemBase编号: 114083
• 分子式: C13H14N2O4
• 平均质量: 262.26126
• 单一同位素质量: 262.09535694
• SMILES: c1(n(nc(c1)c1cc(c(cc1)OC)OC)C)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C13H14N2O4/c1-15-10(13(16)17)7-9(14-15)8-4-5-11(18-2)12(6-8)19-3/h4-7H,1-3H3,(H,16,17)
• InChIKey: OTYUTHSFDOYVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-(3,4-dimethoxyphenyl)-2-methylpyrazole-3-carboxylic acid
• 别名: 3-(3,4-dimethoxyphenyl)-1-methyl-1H-pyrazole-5-carboxylic acid; 3-(3,4-dimethoxyphenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid

登记号

• MDL号: MFCD12212401
• PubChem SID: 162099635
• PubChem CID: 13370518

理论计算性质

• Log P: 1.696423
• 摩尔折射率: 79.7857 cm^3
• 极化性: 27.227837 Å^3
• 极化表面积: 73.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.2773762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51324356
• LogD (pH = 7.4): -1.7355106

分子性质

理化性质

• 分配系数: 1.17774

产品相关信息

• 纯度: 95+%