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

• ChemBase ID: 619587
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c12c(c(nn1CCC)C)C(CC(=O)N2)COCc1ccccc1
• Canonical SMILES: CCCn1nc(c2c1NC(=O)CC2COCc1ccccc1)C
• InChI: InChI=1S/C18H23N3O2/c1-3-9-21-18-17(13(2)20-21)15(10-16(22)19-18)12-23-11-14-7-5-4-6-8-14/h4-8,15H,3,9-12H2,1-2H3,(H,19,22)
• InChIKey: QBHAFABYSYYXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.279187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3398995
• LogD (pH = 7.4): 2.3403578
• Log P: 2.3403642
• Molar Refractivity: 101.9708 cm^3
• Polarizability: 34.29866 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.31
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6