1-(4-methoxyphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 311168
• 分子式: C17H14N2O3
• 平均质量: 294.30466
• 单一同位素质量: 294.10044232
• SMILES: n1n(c(cc1C(=O)O)c1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1c1ccccc1)C(=O)O
• InChI: InChI=1S/C17H14N2O3/c1-22-14-9-7-13(8-10-14)19-16(11-15(18-19)17(20)21)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,21)
• InChIKey: JTDIEDQRYAXLPI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 62160-80-9
• MDL号: MFCD01427275

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1938133
• LogD (pH = 7.4): 0.05923416
• Log P: 3.5120528
• 摩尔折射率: 82.7808 cm^3
• 极化性: 33.210762 Å^3
• 极化表面积: 64.35 Å^2