5-[1-(3-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 478931
• Molecular Formular: C17H17FN4OS
• Molecular Mass: 344.4064832
• Monoisotopic Mass: 344.1107104
• SMILES: c1(n(nc(n1)CCSC)c1cc(F)ccc1)c1cn(c(=O)cc1)C
• Canonical SMILES: CSCCc1nc(n(n1)c1cccc(c1)F)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C17H17FN4OS/c1-21-11-12(6-7-16(21)23)17-19-15(8-9-24-2)20-22(17)14-5-3-4-13(18)10-14/h3-7,10-11H,8-9H2,1-2H3
• InChIKey: FJUZEQIOJRKZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3-fluorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[2-(3-fluorophenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
• Synonyms: 5-{1-(3-fluorophenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-1-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5026143
• LogD (pH = 7.4): 3.5026152
• Log P: 3.5026152
• Molar Refractivity: 96.254 cm^3
• Polarizability: 35.810528 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.62
• LOG S: -3.95
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 5