5-(4-phenylphenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 114061
• 分子式: C16H12N2O2
• 平均质量: 264.27868
• 单一同位素质量: 264.08987763
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H12N2O2/c19-16(20)15-10-14(17-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H,17,18)(H,19,20)
• InChIKey: ASSWJYJXKAHOPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-phenylphenyl)-1H-pyrazole-3-carboxylic acid; 3-(4-phenylphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 5-(4-phenylphenyl)-1H-pyrazole-3-carboxylic acid; 5-(4-phenylphenyl)-2H-pyrazole-3-carboxylic acid
• 别名: 5-Biphenyl-4-yl-1H-pyrazole-3-carboxylic acid; 3-biphenyl-4-yl-1{H}-pyrazole-5-carboxylic acid; 5-([1,1'-Biphenyl]-4-yl)-1H-pyrazole-3-carboxylic acid

登记号

• CAS号: 1037816-85-5
• MDL号: MFCD03030190; MFCD05170072
• PubChem SID: 162099474
• PubChem CID: 3880862

理论计算性质

• Acid pKa: 3.1672134
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2260374
• LogD (pH = 7.4): 0.08408231
• Log P: 3.5353148
• 摩尔折射率: 76.7795 cm^3
• 极化性: 31.423737 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 4.058

产品相关信息

• 纯度: 95+%; 98%