2-fluoro-6-{1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide

• ChemBase ID: 770302
• Molecular Formular: C13H9FN4O
• Molecular Mass: 256.2351632
• Monoisotopic Mass: 256.07603915
• SMILES: n1(ncc2c1nccc2)c1c(C(=O)N)c(F)ccc1
• Canonical SMILES: NC(=O)c1c(F)cccc1n1ncc2c1nccc2
• InChI: InChI=1S/C13H9FN4O/c14-9-4-1-5-10(11(9)12(15)19)18-13-8(7-17-18)3-2-6-16-13/h1-7H,(H2,15,19)
• InChIKey: GMOXVLJWHYJYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-{1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
• IUPAC Traditional name: 2-fluoro-6-{pyrazolo[3,4-b]pyridin-1-yl}benzamide
• Synonyms: 2-fluoro-6-(1H-pyrazolo[3,4-b]pyridin-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.886124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2210672
• LogD (pH = 7.4): 1.2210753
• Log P: 1.2210741
• Molar Refractivity: 67.8379 cm^3
• Polarizability: 25.857292 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -2.17
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 2