5-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thiol

• ChemBase编号: 116710
• 分子式: C17H13F3N2S
• 平均质量: 334.3587296
• 单一同位素质量: 334.07515409
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1ccc(cc1)c1cnc(n1c1cccc(c1)C(F)(F)F)S
• InChI: InChI=1S/C17H13F3N2S/c1-11-5-7-12(8-6-11)15-10-21-16(23)22(15)14-4-2-3-13(9-14)17(18,19)20/h2-10H,1H3,(H,21,23)
• InChIKey: KEGLINMXILYAHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thiol
• IUPAC传统名: 5-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thiol
• 别名: 5-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thiol

登记号

• MDL号: MFCD11986824
• PubChem SID: 162101801
• PubChem CID: 33678932

理论计算性质

• Acid pKa: 7.6576056
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.9848027
• LogD (pH = 7.4): 4.8698196
• Log P: 5.0553
• 摩尔折射率: 97.5181 cm^3
• 极化性: 34.074944 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 分配系数: 5.73176

产品相关信息

• 纯度: 95+%