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

• ChemBase ID: 621102
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c12c(C(CC(=O)N2)Cc2ccccc2)cnn1Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1ncc2c1NC(=O)CC2Cc1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-26-19-10-6-5-9-16(19)14-24-21-18(13-22-24)17(12-20(25)23-21)11-15-7-3-2-4-8-15/h2-10,13,17H,11-12,14H2,1H3,(H,23,25)
• InChIKey: ODRFEPKENVLUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2716675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4659135
• LogD (pH = 7.4): 3.4659624
• Log P: 3.4659636
• Molar Refractivity: 112.663 cm^3
• Polarizability: 38.435654 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -4.48
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5