2-fluoro-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-sulfamoylbenzamide

• ChemBase ID: 547529
• Molecular Formular: C15H13FN6O3S
• Molecular Mass: 376.3655232
• Monoisotopic Mass: 376.07538753
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2nc(n[nH]2)c2ccncc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C15H13FN6O3S/c16-12-2-1-10(26(17,24)25)7-11(12)15(23)19-8-13-20-14(22-21-13)9-3-5-18-6-4-9/h1-7H,8H2,(H,19,23)(H2,17,24,25)(H,20,21,22)
• InChIKey: IOKOXFMGKKQHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.756502
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.4784789
• LogD (pH = 7.4): 0.32818308
• Log P: 0.48197684
• Molar Refractivity: 102.4627 cm^3
• Polarizability: 34.991306 Å^3
• Polar Surface Area: 143.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.1
• LOG S: -3.17
• Polar Surface Area: 143.72 Å^2
• Rotatable Bonds: 5