3-(ethylsulfamoyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}benzamide

• ChemBase ID: 663076
• Molecular Formular: C15H15N5O3S
• Molecular Mass: 345.3763
• Monoisotopic Mass: 345.08956037
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2c3n(cnn3)ccc2)ccc1)NCC
• Canonical SMILES: CCNS(=O)(=O)c1cccc(c1)C(=O)Nc1cccn2c1nnc2
• InChI: InChI=1S/C15H15N5O3S/c1-2-17-24(22,23)12-6-3-5-11(9-12)15(21)18-13-7-4-8-20-10-16-19-14(13)20/h3-10,17H,2H2,1H3,(H,18,21)
• InChIKey: YINDUCKFIJMZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylsulfamoyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}benzamide
• IUPAC Traditional name: 3-(ethylsulfamoyl)-N-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}benzamide
• Synonyms: 3-[(ethylamino)sulfonyl]-N-[1,2,4]triazolo[4,3-a]pyridin-8-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.845202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.07728051
• LogD (pH = 7.4): 0.0761128
• Log P: 0.07749736
• Molar Refractivity: 93.4893 cm^3
• Polarizability: 34.038776 Å^3
• Polar Surface Area: 105.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.77
• LOG S: -2.38
• Polar Surface Area: 105.46 Å^2
• Rotatable Bonds: 4