5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-imidazole-2-thione

• ChemBase编号: 118618
• 分子式: C17H13F3N2OS
• 平均质量: 350.3581296
• 单一同位素质量: 350.07006871
• SMILES: n1(c(=S)[nH]cc1c1ccc(cc1)OC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1)c1c[nH]c(=S)n1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N2OS/c1-23-14-7-5-11(6-8-14)15-10-21-16(24)22(15)13-4-2-3-12(9-13)17(18,19)20/h2-10H,1H3,(H,21,24)
• InChIKey: LCEOOODOHODZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-imidazole-2-thione
• IUPAC传统名: 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-3H-imidazole-2-thione
• 别名: 5-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazole-2-thione

登记号

• PubChem SID: 162106937
• PubChem CID: 33680392

理论计算性质

• Acid pKa: 9.702336
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.421685
• LogD (pH = 7.4): 4.419714
• Log P: 4.4217105
• 摩尔折射率: 91.1298 cm^3
• 极化性: 33.72893 Å^3
• 极化表面积: 24.5 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: 4.56276

产品相关信息

• 纯度: 95+%