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

• ChemBase ID: 522700
• Molecular Formular: C12H11N5O2S
• Molecular Mass: 289.31304
• Monoisotopic Mass: 289.06334562
• SMILES: n1(ncc2c1nccc2)c1cnc(NS(=O)(=O)C)cc1
• Canonical SMILES: CS(=O)(=O)Nc1ccc(cn1)n1ncc2c1nccc2
• InChI: InChI=1S/C12H11N5O2S/c1-20(18,19)16-11-5-4-10(8-14-11)17-12-9(7-15-17)3-2-6-13-12/h2-8H,1H3,(H,14,16)
• InChIKey: VFQSSVJNLPCZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.304042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.02295447
• LogD (pH = 7.4): -0.06725712
• Log P: -0.022343883
• Molar Refractivity: 73.3829 cm^3
• Polarizability: 29.613775 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.03
• LOG S: -2.19
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 2