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

• ChemBase ID: 670922
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: n12c(nc(n2)CCC)[nH]c(cc1=O)c1cc2c(OCC2)cc1
• Canonical SMILES: CCCc1nn2c(n1)[nH]c(cc2=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C16H16N4O2/c1-2-3-14-18-16-17-12(9-15(21)20(16)19-14)10-4-5-13-11(8-10)6-7-22-13/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,18,19)
• InChIKey: CGBZYJCKRGECQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.357382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.868267
• LogD (pH = 7.4): 2.8678107
• Log P: 2.8682728
• Molar Refractivity: 85.5292 cm^3
• Polarizability: 30.67591 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.55
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3