N-(2-ethyl-4-{1H-pyrazolo[3,4-b]pyridin-1-yl}phenyl)acetamide

• ChemBase ID: 634534
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: n1(ncc2c1nccc2)c1cc(c(NC(=O)C)cc1)CC
• Canonical SMILES: CCc1cc(ccc1NC(=O)C)n1ncc2c1nccc2
• InChI: InChI=1S/C16H16N4O/c1-3-12-9-14(6-7-15(12)19-11(2)21)20-16-13(10-18-20)5-4-8-17-16/h4-10H,3H2,1-2H3,(H,19,21)
• InChIKey: CBEQPITZHQCGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-4-{1H-pyrazolo[3,4-b]pyridin-1-yl}phenyl)acetamide
• IUPAC Traditional name: N-(2-ethyl-4-{pyrazolo[3,4-b]pyridin-1-yl}phenyl)acetamide
• Synonyms: N-[2-ethyl-4-(1H-pyrazolo[3,4-b]pyridin-1-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.660421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4234252
• LogD (pH = 7.4): 2.423432
• Log P: 2.4234324
• Molar Refractivity: 83.0483 cm^3
• Polarizability: 31.844418 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: 2.3
• LOG S: -3.21
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3