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

• ChemBase编号: 255469
• 分子式: C19H16N2O6
• 平均质量: 368.34014
• 单一同位素质量: 368.10083624
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(c(cc1OC)OC)C(=O)O)C(=O)O
• Canonical SMILES: COc1cc(OC)c(cc1c1nn(cc1C(=O)O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H16N2O6/c1-26-15-9-16(27-2)13(18(22)23)8-12(15)17-14(19(24)25)10-21(20-17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,22,23)(H,24,25)
• InChIKey: XIZNFYWLTJHHCV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09971591
• PubChem SID: 164311379
• PubChem CID: 25672025

理论计算性质

• 极化性: 38.06599 Å^3
• 极化表面积: 110.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.2465367
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6487061
• LogD (pH = 7.4): -3.5377007
• Log P: 3.0919633
• 摩尔折射率: 96.6227 cm^3

分子性质

理化性质

• 疏水性(logP): 2.443

产品相关信息

• 纯度: 95%