N-[2-(methylsulfanyl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 455788
• 分子式: C16H14F3N3OS2
• 平均质量: 385.4270696
• 单一同位素质量: 385.05303874
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H14F3N3OS2/c1-24-6-5-20-14(23)13-9-25-15-21-12(8-22(13)15)10-3-2-4-11(7-10)16(17,18)19/h2-4,7-9H,5-6H2,1H3,(H,20,23)
• InChIKey: ZNPIPHLKEDZVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-(methylsulfanyl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(methylthio)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.002537
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4892364
• LogD (pH = 7.4): 3.490841
• Log P: 3.4908614
• 摩尔折射率: 105.2288 cm^3
• 极化性: 35.426605 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.33
• LOG S: -6.93
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4