5-(4-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thiol

• ChemBase编号: 116705
• 分子式: C17H13F3N2OS
• 平均质量: 350.3581296
• 单一同位素质量: 350.07006871
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Cc1ccc(cc1)c1cnc(n1c1ccc(cc1)OC(F)(F)F)S
• InChI: InChI=1S/C17H13F3N2OS/c1-11-2-4-12(5-3-11)15-10-21-16(24)22(15)13-6-8-14(9-7-13)23-17(18,19)20/h2-10H,1H3,(H,21,24)
• InChIKey: QFKULERNDJPFJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thiol
• IUPAC传统名: 5-(4-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]imidazole-2-thiol
• 别名: 5-(4-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thiol

登记号

• MDL号: MFCD11986820
• PubChem SID: 162101863
• PubChem CID: 33678917

理论计算性质

• Acid pKa: 7.5525894
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.7836924
• LogD (pH = 7.4): 5.630894
• Log P: 5.855
• 摩尔折射率: 94.6147 cm^3
• 极化性: 34.79252 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 分配系数: 6.15876

产品相关信息

• 纯度: 95+%