N-ethyl-3-{1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide

• ChemBase ID: 566803
• Molecular Formular: C15H14N4O
• Molecular Mass: 266.29786
• Monoisotopic Mass: 266.11676109
• SMILES: n1(ncc2c1nccc2)c1cc(C(=O)NCC)ccc1
• Canonical SMILES: CCNC(=O)c1cccc(c1)n1ncc2c1nccc2
• InChI: InChI=1S/C15H14N4O/c1-2-16-15(20)11-5-3-7-13(9-11)19-14-12(10-18-19)6-4-8-17-14/h3-10H,2H2,1H3,(H,16,20)
• InChIKey: QFKWBNKDPUIJPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.135748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.658849
• LogD (pH = 7.4): 1.658856
• Log P: 1.6588562
• Molar Refractivity: 77.2668 cm^3
• Polarizability: 29.871227 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: 2.31
• LOG S: -3.12
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3