4-(2-phenylethyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 332321
• Molecular Formular: C20H20N4O
• Molecular Mass: 332.399
• Monoisotopic Mass: 332.16371128
• SMILES: c12c(cnn1Cc1ccncc1)C(CC(=O)N2)CCc1ccccc1
• Canonical SMILES: O=C1CC(CCc2ccccc2)c2c(N1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C20H20N4O/c25-19-12-17(7-6-15-4-2-1-3-5-15)18-13-22-24(20(18)23-19)14-16-8-10-21-11-9-16/h1-5,8-11,13,17H,6-7,12,14H2,(H,23,25)
• InChIKey: NHBBXDXECKPKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.33
• LOG S: -2.31

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.274934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.686043
• LogD (pH = 7.4): 2.8478818
• Log P: 2.850531
• Molar Refractivity: 108.6439 cm^3
• Polarizability: 36.783318 Å^3
• Polar Surface Area: 59.81 Å^2