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

• ChemBase ID: 564814
• Molecular Formular: C18H14N6O2
• Molecular Mass: 346.34276
• Monoisotopic Mass: 346.11782372
• SMILES: c12c(NC(=O)CC2c2oc(c3n[nH]cc3)cc2)[nH]nc1c1ncccc1
• Canonical SMILES: O=C1CC(c2ccc(o2)c2n[nH]cc2)c2c(N1)[nH]nc2c1ccccn1
• InChI: InChI=1S/C18H14N6O2/c25-15-9-10(13-4-5-14(26-13)11-6-8-20-22-11)16-17(23-24-18(16)21-15)12-3-1-2-7-19-12/h1-8,10H,9H2,(H,20,22)(H2,21,23,24,25)
• InChIKey: XPJCTVVSLZPSLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.588295
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7713505
• LogD (pH = 7.4): 1.7451355
• Log P: 1.7717242
• Molar Refractivity: 94.8025 cm^3
• Polarizability: 37.41425 Å^3
• Polar Surface Area: 112.49 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: 2.35
• LOG S: -3.73
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 3