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

• ChemBase ID: 319866
• Molecular Formular: C16H13N3O3
• Molecular Mass: 295.29272
• Monoisotopic Mass: 295.09569129
• SMILES: c12c(NC(=O)CC1c1cc3oc(=O)cc(c3cc1)C)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C16H13N3O3/c1-8-4-15(21)22-13-5-9(2-3-10(8)13)11-6-14(20)18-16-12(11)7-17-19-16/h2-5,7,11H,6H2,1H3,(H2,17,18,19,20)
• InChIKey: HNEWCVWKSCZLSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.945578
• LogD (pH = 7.4): 1.9455596
• Log P: 1.9455918
• Molar Refractivity: 82.603 cm^3
• Polarizability: 29.956356 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -2.64
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 1