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

• ChemBase ID: 463700
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c12c(c(n(n1)CCC)C)C(/C=C/c1occc1)CC(=O)N2
• Canonical SMILES: CCCn1nc2c(c1C)C(/C=C/c1ccco1)CC(=O)N2
• InChI: InChI=1S/C16H19N3O2/c1-3-8-19-11(2)15-12(6-7-13-5-4-9-21-13)10-14(20)17-16(15)18-19/h4-7,9,12H,3,8,10H2,1-2H3,(H,17,18,20)/b7-6+
• InChIKey: BFBSGEORGGZDAG-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.506913
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7087855
• LogD (pH = 7.4): 2.708781
• Log P: 2.7088134
• Molar Refractivity: 95.1782 cm^3
• Polarizability: 30.318926 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: 2.25
• LOG S: -3.21
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4