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

• ChemBase ID: 727720
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c12c(NC(=O)CC2/C(=C/CC)/C)[nH]nc1c1occc1
• Canonical SMILES: CC/C=C(/C1CC(=O)Nc2c1c(n[nH]2)c1ccco1)\C
• InChI: InChI=1S/C15H17N3O2/c1-3-5-9(2)10-8-12(19)16-15-13(10)14(17-18-15)11-6-4-7-20-11/h4-7,10H,3,8H2,1-2H3,(H2,16,17,18,19)/b9-5+
• InChIKey: QBAQFHXDCMBAMA-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.495333
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.505533
• LogD (pH = 7.4): 2.502193
• Log P: 2.505581
• Molar Refractivity: 78.0319 cm^3
• Polarizability: 29.92083 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.45
• LOG S: -4.13
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3