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

• ChemBase编号: 618500
• 分子式: C15H9F6N3OS
• 平均质量: 393.3068792
• 单一同位素质量: 393.03705224
• SMILES: n12c(nc(c2)c2cc(C(F)(F)F)ccc2)scc1C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)NCC(F)(F)F
• InChI: InChI=1S/C15H9F6N3OS/c16-14(17,18)7-22-12(25)11-6-26-13-23-10(5-24(11)13)8-2-1-3-9(4-8)15(19,20)21/h1-6H,7H2,(H,22,25)
• InChIKey: GJYNJJWLBDCKLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.889055
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6519783
• LogD (pH = 7.4): 3.6535683
• Log P: 3.6535885
• 摩尔折射率: 93.553 cm^3
• 极化性: 30.196638 Å^3
• 极化表面积: 46.4 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: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -7.03
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3