3-[5-(ethoxymethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 616543
• Molecular Formular: C16H16FN5O3S
• Molecular Mass: 377.3933432
• Monoisotopic Mass: 377.09578862
• SMILES: n1(nc(nc1COCC)c1ccncc1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: CCOCc1nc(nn1c1cc(ccc1F)S(=O)(=O)N)c1ccncc1
• InChI: InChI=1S/C16H16FN5O3S/c1-2-25-10-15-20-16(11-5-7-19-8-6-11)21-22(15)14-9-12(26(18,23)24)3-4-13(14)17/h3-9H,2,10H2,1H3,(H2,18,23,24)
• InChIKey: NPUNMRPNFNNQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746775
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5907764
• LogD (pH = 7.4): 1.5900756
• Log P: 1.5918708
• Molar Refractivity: 104.865 cm^3
• Polarizability: 37.11655 Å^3
• Polar Surface Area: 112.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.56
• LOG S: -3.28
• Polar Surface Area: 112.99 Å^2
• Rotatable Bonds: 6