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

• ChemBase编号: 581129
• 分子式: C17H16F3N3OS
• 平均质量: 367.3886496
• 单一同位素质量: 367.09661781
• SMILES: n12c(C(=O)NC(CC)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCC(NC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C17H16F3N3OS/c1-3-10(2)21-15(24)14-9-25-16-22-13(8-23(14)16)11-4-6-12(7-5-11)17(18,19)20/h4-10H,3H2,1-2H3,(H,21,24)
• InChIKey: GOGZUVOUQRSDGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.131576
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9927695
• LogD (pH = 7.4): 3.9943771
• Log P: 3.9943979
• 摩尔折射率: 101.7943 cm^3
• 极化性: 34.184467 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: 4.88
• LOG S: -6.6
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3