3-{3-ethyl-5-[2-(methylamino)pyridin-4-yl]-1H-1,2,4-triazol-1-yl}-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 604992
• Molecular Formular: C16H17FN6O2S
• Molecular Mass: 376.4085832
• Monoisotopic Mass: 376.11177303
• SMILES: n1(c(nc(n1)CC)c1cc(ncc1)NC)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: CCc1nc(n(n1)c1cc(ccc1F)S(=O)(=O)N)c1ccnc(c1)NC
• InChI: InChI=1S/C16H17FN6O2S/c1-3-14-21-16(10-6-7-20-15(8-10)19-2)23(22-14)13-9-11(26(18,24)25)4-5-12(13)17/h4-9H,3H2,1-2H3,(H,19,20)(H2,18,24,25)
• InChIKey: RWPKKJJZFKZHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-ethyl-5-[2-(methylamino)pyridin-4-yl]-1H-1,2,4-triazol-1-yl}-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-{3-ethyl-5-[2-(methylamino)pyridin-4-yl]-1,2,4-triazol-1-yl}-4-fluorobenzenesulfonamide
• Synonyms: 3-{3-ethyl-5-[2-(methylamino)pyridin-4-yl]-1H-1,2,4-triazol-1-yl}-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.747506
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0972965
• LogD (pH = 7.4): 2.2984793
• Log P: 2.3036144
• Molar Refractivity: 108.6714 cm^3
• Polarizability: 37.464924 Å^3
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.41
• LOG S: -4.0
• Polar Surface Area: 115.79 Å^2
• Rotatable Bonds: 5