1-(2,6-dimethylphenyl)-4,5-diphenyl-1H-imidazole-2-thiol

• ChemBase编号: 232858
• 分子式: C23H20N2S
• 平均质量: 356.4833
• 单一同位素质量: 356.13471965
• SMILES: n1(c(nc(c1c1ccccc1)c1ccccc1)S)c1c(cccc1C)C
• Canonical SMILES: Sc1nc(c(n1c1c(C)cccc1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H20N2S/c1-16-10-9-11-17(2)21(16)25-22(19-14-7-4-8-15-19)20(24-23(25)26)18-12-5-3-6-13-18/h3-15H,1-2H3,(H,24,26)
• InChIKey: WOJTYUPZYNRMML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylphenyl)-4,5-diphenyl-1H-imidazole-2-thiol
• IUPAC传统名: 1-(2,6-dimethylphenyl)-4,5-diphenylimidazole-2-thiol
• 别名: 1-(2,6-dimethylphenyl)-4,5-diphenyl-1H-imidazole-2-thiol

登记号

• MDL号: MFCD04628568
• PubChem SID: 164288768
• PubChem CID: 3796865

理论计算性质

• Acid pKa: 8.559416
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 6.7154083
• LogD (pH = 7.4): 6.694859
• Log P: 6.7232
• 摩尔折射率: 121.3498 cm^3
• 极化性: 46.208637 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 7.306

产品相关信息

• 纯度: 95%