N-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}methanesulfonamide

• ChemBase ID: 502401
• Molecular Formular: C9H11N5O3S
• Molecular Mass: 269.28034
• Monoisotopic Mass: 269.05826024
• SMILES: c1(nc(on1)CCNS(=O)(=O)C)c1nnccc1
• Canonical SMILES: CS(=O)(=O)NCCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C9H11N5O3S/c1-18(15,16)11-6-4-8-12-9(14-17-8)7-3-2-5-10-13-7/h2-3,5,11H,4,6H2,1H3
• InChIKey: SFHSKVOHRGDQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}methanesulfonamide
• Synonyms: N-{2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833517
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.83790886
• LogD (pH = 7.4): -0.83805156
• Log P: -0.8379053
• Molar Refractivity: 74.9642 cm^3
• Polarizability: 24.930662 Å^3
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.63
• LOG S: -1.94
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 4