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

• ChemBase ID: 492078
• Molecular Formular: C16H11F3N6OS
• Molecular Mass: 392.3583496
• Monoisotopic Mass: 392.06671466
• SMILES: n12c(nc(c2)c2ccc(C(F)(F)F)cc2)scc1C(=O)NCc1nc[nH]n1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)NCc1n[nH]cn1
• InChI: InChI=1S/C16H11F3N6OS/c17-16(18,19)10-3-1-9(2-4-10)11-6-25-12(7-27-15(25)23-11)14(26)20-5-13-21-8-22-24-13/h1-4,6-8H,5H2,(H,20,26)(H,21,22,24)
• InChIKey: FKHDPSIVTBJJRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,4-triazol-3-ylmethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-(1H-1,2,4-triazol-3-ylmethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-(1H-1,2,4-triazol-3-ylmethyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.775665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5205922
• LogD (pH = 7.4): 2.5049045
• Log P: 2.5224988
• Molar Refractivity: 105.0877 cm^3
• Polarizability: 34.328083 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -4.69
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 4