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

• ChemBase ID: 609434
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c12c(nn(c1C)Cc1ccccc1)NC(=O)CC2c1ccncc1
• Canonical SMILES: O=C1Nc2nn(c(c2C(C1)c1ccncc1)C)Cc1ccccc1
• InChI: InChI=1S/C19H18N4O/c1-13-18-16(15-7-9-20-10-8-15)11-17(24)21-19(18)22-23(13)12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,21,22,24)
• InChIKey: LNJRBWBIFKOBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.503398
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5530944
• LogD (pH = 7.4): 2.66441
• Log P: 2.6661215
• Molar Refractivity: 105.6518 cm^3
• Polarizability: 34.936108 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -2.65
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3