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

• ChemBase ID: 664038
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: c12c(NC(=O)CC2c2c(ccc(c2)OC)O)[nH]nc1c1cnccc1
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1c(n[nH]2)c1cccnc1)O
• InChI: InChI=1S/C18H16N4O3/c1-25-11-4-5-14(23)12(7-11)13-8-15(24)20-18-16(13)17(21-22-18)10-3-2-6-19-9-10/h2-7,9,13,23H,8H2,1H3,(H2,20,21,22,24)
• InChIKey: HADFZUVVVRZIQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.462913
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6676171
• LogD (pH = 7.4): 1.6811604
• Log P: 1.6850836
• Molar Refractivity: 92.8216 cm^3
• Polarizability: 35.894833 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.78
• LOG S: -2.6
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 3