4-[(benzyloxy)methyl]-3-(pyridin-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 414401
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c12c(c(n[nH]2)c2ncccc2)C(CC(=O)N1)COCc1ccccc1
• Canonical SMILES: O=C1CC(COCc2ccccc2)c2c(N1)[nH]nc2c1ccccn1
• InChI: InChI=1S/C19H18N4O2/c24-16-10-14(12-25-11-13-6-2-1-3-7-13)17-18(22-23-19(17)21-16)15-8-4-5-9-20-15/h1-9,14H,10-12H2,(H2,21,22,23,24)
• InChIKey: HCUCOHJTYUFQOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.632984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4069111
• LogD (pH = 7.4): 2.3831785
• Log P: 2.4072413
• Molar Refractivity: 95.126 cm^3
• Polarizability: 37.156612 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.61
• LOG S: -3.87
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5