4-(2-hydroxy-5-methoxyphenyl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 607053
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: c12c(NC(=O)CC1c1c(ccc(c1)OC)O)n[nH]c2
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1c[nH]n2)O
• InChI: InChI=1S/C13H13N3O3/c1-19-7-2-3-11(17)9(4-7)8-5-12(18)15-13-10(8)6-14-16-13/h2-4,6,8,17H,5H2,1H3,(H2,14,15,16,18)
• InChIKey: PSULAODLKGSNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.690009
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3748056
• LogD (pH = 7.4): 1.372639
• Log P: 1.3748468
• Molar Refractivity: 71.2745 cm^3
• Polarizability: 25.884314 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.97
• LOG S: -1.34
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 2