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

• ChemBase编号: 853763
• 分子式: C18H15F3N6OS
• 平均质量: 420.4115096
• 单一同位素质量: 420.09801479
• SMILES: n12c(C(=O)NC(Cn3ncnc3)C)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(Cn1ncnc1)NC(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N6OS/c1-11(6-26-10-22-9-23-26)24-16(28)15-8-29-17-25-14(7-27(15)17)12-2-4-13(5-3-12)18(19,20)21/h2-5,7-11H,6H2,1H3,(H,24,28)
• InChIKey: FHSADWYNGPEQOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.108656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.656262
• LogD (pH = 7.4): 2.6581051
• Log P: 2.6581287
• 摩尔折射率: 124.6882 cm^3
• 极化性: 37.9584 Å^3
• 极化表面积: 77.11 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: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -6.21
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5