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

• ChemBase ID: 442954
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12c(c(n(n1)Cc1ccccc1)C)C(CC(=O)N2)COCc1ccccc1
• Canonical SMILES: O=C1CC(COCc2ccccc2)c2c(N1)nn(c2C)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-16-21-19(15-27-14-18-10-6-3-7-11-18)12-20(26)23-22(21)24-25(16)13-17-8-4-2-5-9-17/h2-11,19H,12-15H2,1H3,(H,23,24,26)
• InChIKey: RIDPNXMUFZJWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.515219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7588387
• LogD (pH = 7.4): 3.7588327
• Log P: 3.7588646
• Molar Refractivity: 118.9292 cm^3
• Polarizability: 40.21064 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: 2.84
• LOG S: -5.05
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6