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

• ChemBase编号: 634841
• 分子式: C18H13F3N4OS2
• 平均质量: 422.4472296
• 单一同位素质量: 422.04828772
• SMILES: n12c(C(=O)N(Cc3nccs3)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)Cc1nccs1
• InChI: InChI=1S/C18H13F3N4OS2/c1-24(9-15-22-6-7-27-15)16(26)14-10-28-17-23-13(8-25(14)17)11-2-4-12(5-3-11)18(19,20)21/h2-8,10H,9H2,1H3
• InChIKey: SJYXHWRXHSBJIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3768144
• LogD (pH = 7.4): 3.3785782
• Log P: 3.3786008
• 摩尔折射率: 112.1476 cm^3
• 极化性: 37.963776 Å^3
• 极化表面积: 50.5 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: 0
• Log P: 3.18
• LOG S: -6.07
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4