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

• ChemBase ID: 631441
• Molecular Formular: C15H15N5O2
• Molecular Mass: 297.3119
• Monoisotopic Mass: 297.12257475
• SMILES: c12c(c(n[nH]2)c2occc2)C(CC(=O)N1)CCn1nccc1
• Canonical SMILES: O=C1CC(CCn2cccn2)c2c(N1)[nH]nc2c1ccco1
• InChI: InChI=1S/C15H15N5O2/c21-12-9-10(4-7-20-6-2-5-16-20)13-14(11-3-1-8-22-11)18-19-15(13)17-12/h1-3,5-6,8,10H,4,7,9H2,(H2,17,18,19,21)
• InChIKey: OLIZAKZYFGTSCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.533492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2178276
• LogD (pH = 7.4): 1.2149025
• Log P: 1.2180083
• Molar Refractivity: 92.0601 cm^3
• Polarizability: 30.973217 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -2.66
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 4