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

• ChemBase编号: 116711
• 分子式: C17H14F2N2OS
• 平均质量: 332.3676664
• 单一同位素质量: 332.07949052
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)n1c(S)ncc1c1ccc(cc1)C)F
• InChI: InChI=1S/C17H14F2N2OS/c1-11-2-4-12(5-3-11)15-10-20-17(23)21(15)13-6-8-14(9-7-13)22-16(18)19/h2-10,16H,1H3,(H,20,23)
• InChIKey: SXIGDGPFEPNDIT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11986825
• PubChem SID: 162101038
• PubChem CID: 33678935

理论计算性质

• Acid pKa: 7.779995
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7042093
• LogD (pH = 7.4): 4.6266785
• Log P: 4.774
• 摩尔折射率: 98.0165 cm^3
• 极化性: 35.060303 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: true

分子性质

理化性质

• 分配系数: 5.32992

产品相关信息

• 纯度: 95+%