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

• ChemBase ID: 495674
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: c12c(cn(n1)Cc1ccccc1)C(CC(=O)N2)CCc1ccccc1
• Canonical SMILES: O=C1CC(CCc2ccccc2)c2c(N1)nn(c2)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O/c25-20-13-18(12-11-16-7-3-1-4-8-16)19-15-24(23-21(19)22-20)14-17-9-5-2-6-10-17/h1-10,15,18H,11-14H2,(H,22,23,25)
• InChIKey: NGKNSXOQVIYHAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.516499
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.573361
• LogD (pH = 7.4): 4.5733385
• Log P: 4.57337
• Molar Refractivity: 111.861 cm^3
• Polarizability: 37.693848 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.82
• LOG S: -4.88
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5