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

• ChemBase编号: 123467
• 分子式: C13H14N2O4
• 平均质量: 262.26126
• 单一同位素质量: 262.09535694
• SMILES: c1(cc(nn1C)c1c(cc(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)OC)c1cc(n(n1)C)C(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-15-11(13(16)17)7-10(14-15)9-5-4-8(18-2)6-12(9)19-3/h4-7H,1-3H3,(H,16,17)
• InChIKey: BEPDQCCXTKPYDO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217820
• PubChem CID: 812137

理论计算性质

• Acid pKa: 3.2741566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5139254
• LogD (pH = 7.4): -1.7356583
• Log P: 1.696423
• 摩尔折射率: 79.7857 cm^3
• 极化性: 27.230429 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