3-[3-ethyl-5-(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 458340
• Molecular Formular: C16H16FN5O3S
• Molecular Mass: 377.3933432
• Monoisotopic Mass: 377.09578862
• SMILES: c1(n(c2cc(S(=O)(=O)N)ccc2F)nc(n1)CC)c1c(=O)n(ccc1)C
• Canonical SMILES: CCc1nc(n(n1)c1cc(ccc1F)S(=O)(=O)N)c1cccn(c1=O)C
• InChI: InChI=1S/C16H16FN5O3S/c1-3-14-19-15(11-5-4-8-21(2)16(11)23)22(20-14)13-9-10(26(18,24)25)6-7-12(13)17/h4-9H,3H2,1-2H3,(H2,18,24,25)
• InChIKey: ZECMZQWXISTHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-ethyl-5-(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-[3-ethyl-5-(1-methyl-2-oxopyridin-3-yl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide
• Synonyms: 3-[3-ethyl-5-(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746441
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9639775
• LogD (pH = 7.4): 1.9622173
• Log P: 1.9640005
• Molar Refractivity: 96.0327 cm^3
• Polarizability: 36.288033 Å^3
• Polar Surface Area: 111.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -2.52
• Polar Surface Area: 112.87 Å^2
• Rotatable Bonds: 4