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

• ChemBase编号: 492147
• 分子式: C18H13F3N4OS2
• 平均质量: 422.4472296
• 单一同位素质量: 422.04828772
• SMILES: n12c(C(=O)NC(c3nccs3)C)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NC(c1nccs1)C
• InChI: InChI=1S/C18H13F3N4OS2/c1-10(16-22-5-6-27-16)23-15(26)14-9-28-17-24-13(8-25(14)17)11-3-2-4-12(7-11)18(19,20)21/h2-10H,1H3,(H,23,26)
• InChIKey: JLMJZQBZCFGTMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.844042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7219093
• LogD (pH = 7.4): 3.7236664
• Log P: 3.723689
• 摩尔折射率: 111.7448 cm^3
• 极化性: 37.964756 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -7.07
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4