1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

• ChemBase ID: 820945
• Molecular Formular: C13H10F2N4O
• Molecular Mass: 276.2415064
• Monoisotopic Mass: 276.0822674
• SMILES: n1c(c(oc1c1cc(cc(c1)F)F)C)Cn1ncnc1
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc(c(o1)C)Cn1cncn1
• InChI: InChI=1S/C13H10F2N4O/c1-8-12(5-19-7-16-6-17-19)18-13(20-8)9-2-10(14)4-11(15)3-9/h2-4,6-7H,5H2,1H3
• InChIKey: DJTFOHSHHSXGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• Synonyms: 1-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.971939
• LogD (pH = 7.4): 1.9721553
• Log P: 1.9721581
• Molar Refractivity: 89.6194 cm^3
• Polarizability: 25.094463 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.26
• LOG S: -3.15
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 3