5-(1-benzofuran-2-yl)-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 603669
• Molecular Formular: C14H10N4O2
• Molecular Mass: 266.2548
• Monoisotopic Mass: 266.08037558
• SMILES: n12c(nc(n2)C)[nH]c(cc1=O)c1oc2c(c1)cccc2
• Canonical SMILES: Cc1nn2c(n1)[nH]c(cc2=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C14H10N4O2/c1-8-15-14-16-10(7-13(19)18(14)17-8)12-6-9-4-2-3-5-11(9)20-12/h2-7H,1H3,(H,15,16,17)
• InChIKey: CDQIMKYCFGEGQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-2-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-(1-benzofuran-2-yl)-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.835906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.114132
• LogD (pH = 7.4): 2.1126204
• Log P: 2.114154
• Molar Refractivity: 75.2471 cm^3
• Polarizability: 27.806648 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.04
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 1