6-(3-fluorophenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 575143
• 分子式: C21H15FN6OS
• 平均质量: 418.4468032
• 单一同位素质量: 418.10120835
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: Fc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C21H15FN6OS/c22-16-6-3-5-14(8-16)17-10-27-19(11-30-21(27)26-17)20(29)24-9-15-4-1-2-7-18(15)28-13-23-12-25-28/h1-8,10-13H,9H2,(H,24,29)
• InChIKey: PFCCFOHCYYQNKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.947098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.085424
• LogD (pH = 7.4): 3.0870965
• Log P: 3.087118
• 摩尔折射率: 124.494 cm^3
• 极化性: 43.053337 Å^3
• 极化表面积: 77.11 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: 6
• 质子供体: 1
• Log P: 4.29
• LOG S: -6.4
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5