2-(4-fluorophenyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 537534
• Molecular Formular: C16H14FN7O
• Molecular Mass: 339.3270632
• Monoisotopic Mass: 339.12438632
• SMILES: n12c(nc(n1)c1ccc(cc1)F)[nH]c(cc2=O)CCCn1ncnc1
• Canonical SMILES: Fc1ccc(cc1)c1nn2c(n1)[nH]c(cc2=O)CCCn1cncn1
• InChI: InChI=1S/C16H14FN7O/c17-12-5-3-11(4-6-12)15-21-16-20-13(8-14(25)24(16)22-15)2-1-7-23-10-18-9-19-23/h3-6,8-10H,1-2,7H2,(H,20,21,22)
• InChIKey: GFGVYFPYQIABJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-5-[3-(1,2,4-triazol-1-yl)propyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 2-(4-fluorophenyl)-5-[3-(1H-1,2,4-triazol-1-yl)propyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.533359
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7013135
• LogD (pH = 7.4): 2.7012548
• Log P: 2.7015662
• Molar Refractivity: 114.5955 cm^3
• Polarizability: 32.969997 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -3.18
• Polar Surface Area: 93.76 Å^2
• Rotatable Bonds: 5