4-(1-benzofuran-2-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 613138
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: c12c(NC(=O)CC1c1oc3c(c1)cccc3)n(nc2)C
• Canonical SMILES: O=C1CC(c2cc3c(o2)cccc3)c2c(N1)n(C)nc2
• InChI: InChI=1S/C15H13N3O2/c1-18-15-11(8-16-18)10(7-14(19)17-15)13-6-9-4-2-3-5-12(9)20-13/h2-6,8,10H,7H2,1H3,(H,17,19)
• InChIKey: LTBDLZAFFUYSRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(1-benzofuran-2-yl)-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(1-benzofuran-2-yl)-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Log P: 1.4557638
• Molar Refractivity: 85.7818 cm^3
• Polarizability: 28.854347 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.26992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4557102
• LogD (pH = 7.4): 1.4557625

供应商提供(Chembridge)

• Log P: 1.71
• LOG S: -2.61
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 1