N-(1-phenyl-1H-pyrazol-5-yl)-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide

• ChemBase ID: 572539
• Molecular Formular: C17H14N6O
• Molecular Mass: 318.33266
• Monoisotopic Mass: 318.1229091
• SMILES: n1(ncc2c1nccc2)CC(=O)Nc1n(ncc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc2c1nccc2)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C17H14N6O/c24-16(12-22-17-13(11-20-22)5-4-9-18-17)21-15-8-10-19-23(15)14-6-2-1-3-7-14/h1-11H,12H2,(H,21,24)
• InChIKey: NEDAOKNHWNUSGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenyl-1H-pyrazol-5-yl)-2-{1H-pyrazolo[3,4-b]pyridin-1-yl}acetamide
• IUPAC Traditional name: N-(2-phenylpyrazol-3-yl)-2-{pyrazolo[3,4-b]pyridin-1-yl}acetamide
• Synonyms: N-(1-phenyl-1H-pyrazol-5-yl)-2-(1H-pyrazolo[3,4-b]pyridin-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.758006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6571207
• LogD (pH = 7.4): 1.6571656
• Log P: 1.6571681
• Molar Refractivity: 101.0617 cm^3
• Polarizability: 34.6333 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.49
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4