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

• ChemBase编号: 16895
• 分子式: C12H12N2O4
• 平均质量: 248.23468
• 单一同位素质量: 248.07970687
• SMILES: c1(c2cc([nH]n2)C(=O)O)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C12H12N2O4/c1-17-7-3-4-8(11(5-7)18-2)9-6-10(12(15)16)14-13-9/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: NNRQDSXAXNEQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid; 5-(2,4-dimethoxyphenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-(2,4-dimethoxyphenyl)-2H-pyrazole-3-carboxylic acid; 5-(2,4-dimethoxyphenyl)-1H-pyrazole-3-carboxylic acid
• 别名: 3-(2,4-Dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid; 5-(2,4-Dimethoxy-phenyl)-2H-pyrazole-3-carboxylic acid; 5-(2,4-dimethoxyphenyl)-1H-pyrazole-3-carboxylic acid

登记号

• MDL号: MFCD03030178
• PubChem SID: 160980202
• PubChem CID: 4737220

理论计算性质

• Acid pKa: 3.165211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7380569
• LogD (pH = 7.4): -1.8787441
• Log P: 1.572747
• 摩尔折射率: 64.5697 cm^3
• 极化性: 25.469147 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 2.045
• 疏水性(logP): 2.012

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%