N-[(4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}phenyl)methyl]methanesulfonamide

• ChemBase ID: 792941
• Molecular Formular: C13H13N5O2S
• Molecular Mass: 303.33962
• Monoisotopic Mass: 303.07899568
• SMILES: S(=O)(=O)(NCc1ccc(c2cc3c(nn[nH]3)nc2)cc1)C
• Canonical SMILES: CS(=O)(=O)NCc1ccc(cc1)c1cnc2c(c1)[nH]nn2
• InChI: InChI=1S/C13H13N5O2S/c1-21(19,20)15-7-9-2-4-10(5-3-9)11-6-12-13(14-8-11)17-18-16-12/h2-6,8,15H,7H2,1H3,(H,14,16,17,18)
• InChIKey: DGXXKCRTODXYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}phenyl)methyl]methanesulfonamide
• IUPAC Traditional name: N-[(4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}phenyl)methyl]methanesulfonamide
• Synonyms: N-[4-(1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)benzyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1712747
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.48655897
• LogD (pH = 7.4): 0.08280311
• Log P: 0.4954935
• Molar Refractivity: 80.1284 cm^3
• Polarizability: 32.1515 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.66
• LOG S: -1.98
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 3