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

• ChemBase ID: 575143
• Molecular Formular: C21H15FN6OS
• Molecular Mass: 418.4468032
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-fluorophenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: 6-(3-fluorophenyl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: 6-(3-fluorophenyl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.947098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.085424
• LogD (pH = 7.4): 3.0870965
• Log P: 3.087118
• Molar Refractivity: 124.494 cm^3
• Polarizability: 43.053337 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.29
• LOG S: -6.4
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5