5-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 730969
• Molecular Formular: C18H15FN6O2
• Molecular Mass: 366.3491032
• Monoisotopic Mass: 366.12405197
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1Cc2c(noc2CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1noc2c1CN(CC2)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C18H15FN6O2/c19-14-4-2-1-3-12(14)17-13-9-24(6-5-15(13)27-23-17)8-11-7-16(26)25-18(22-11)20-10-21-25/h1-4,7,10H,5-6,8-9H2,(H,20,21,22)
• InChIKey: YTUADVVFLOJFFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-{[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-{[3-(2-fluorophenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.419715
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9948071
• LogD (pH = 7.4): 1.838888
• Log P: 1.8738995
• Molar Refractivity: 99.6433 cm^3
• Polarizability: 36.32367 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.83
• LOG S: -2.43
• Polar Surface Area: 92.32 Å^2
• Rotatable Bonds: 3