methyl 1-phenyl-5-(4-phenylphenyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 73574
• 分子式: C23H18N2O2
• 平均质量: 354.40122
• 单一同位素质量: 354.13682783
• SMILES: n1c(cc(n1c1ccccc1)c1ccc(cc1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(n(n1)c1ccccc1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H18N2O2/c1-27-23(26)21-16-22(25(24-21)20-10-6-3-7-11-20)19-14-12-18(13-15-19)17-8-4-2-5-9-17/h2-16H,1H3
• InChIKey: QJPWDGHSTDNORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-phenyl-5-(4-phenylphenyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-phenyl-5-(4-phenylphenyl)pyrazole-3-carboxylate
• 别名: 5-Biphenyl-4-yl-1-phenyl-1H-pyrazole-3-carboxylic acid methyl ester; Methyl 5-biphenyl-4-yl-1-phenyl-1H-pyrazole-3-carboxylate

登记号

• MDL号: MFCD06245439
• PubChem SID: 162038493
• PubChem CID: 2771751

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.4628434
• LogD (pH = 7.4): 5.4628434
• Log P: 5.4628434
• 摩尔折射率: 106.2229 cm^3
• 极化性: 43.89955 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant