N-[2-(1,3-thiazol-4-yl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 853258
• 分子式: C18H13F3N4OS2
• 平均质量: 422.4472296
• 单一同位素质量: 422.04828772
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCCc1ncsc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NCCc1cscn1
• InChI: InChI=1S/C18H13F3N4OS2/c19-18(20,21)12-3-1-2-11(6-12)14-7-25-15(9-28-17(25)24-14)16(26)22-5-4-13-8-27-10-23-13/h1-3,6-10H,4-5H2,(H,22,26)
• InChIKey: XHCHYDNAUUPFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,3-thiazol-4-yl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-(1,3-thiazol-4-yl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(1,3-thiazol-4-yl)ethyl]-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.008537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3983262
• LogD (pH = 7.4): 3.4002187
• Log P: 3.4002428
• 摩尔折射率: 112.1011 cm^3
• 极化性: 37.963245 Å^3
• 极化表面积: 59.29 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: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -7.22
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5