2-benzyl-4-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 321819
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c12c(c(n(n1)Cc1ccccc1)C)C(/C=C/c1occc1)CC(=O)N2
• Canonical SMILES: O=C1CC(/C=C/c2ccco2)c2c(N1)nn(c2C)Cc1ccccc1
• InChI: InChI=1S/C20H19N3O2/c1-14-19-16(9-10-17-8-5-11-25-17)12-18(24)21-20(19)22-23(14)13-15-6-3-2-4-7-15/h2-11,16H,12-13H2,1H3,(H,21,22,24)/b10-9+
• InChIKey: KDVSMNTWFAPGMG-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 2-benzyl-4-[(E)-2-(furan-2-yl)ethenyl]-3-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 2-benzyl-4-[(E)-2-(2-furyl)vinyl]-3-methyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.50539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.553931
• LogD (pH = 7.4): 3.5539236
• Log P: 3.5539563
• Molar Refractivity: 110.5182 cm^3
• Polarizability: 36.219746 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -4.16
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4