N-({4-[2-(2-fluorophenyl)ethyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-N-methylmethanesulfonamide

• ChemBase ID: 854488
• Molecular Formular: C13H17FN4O3S
• Molecular Mass: 328.3624832
• Monoisotopic Mass: 328.10053964
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)CCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCn1c(n[nH]c1=O)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H17FN4O3S/c1-17(22(2,20)21)9-12-15-16-13(19)18(12)8-7-10-5-3-4-6-11(10)14/h3-6H,7-9H2,1-2H3,(H,16,19)
• InChIKey: AGCMMFHEQBZSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[2-(2-fluorophenyl)ethyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: N-({4-[2-(2-fluorophenyl)ethyl]-5-oxo-1H-1,2,4-triazol-3-yl}methyl)-N-methylmethanesulfonamide
• Synonyms: N-({4-[2-(2-fluorophenyl)ethyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl}methyl)-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.543745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43304923
• LogD (pH = 7.4): 0.43021196
• Log P: 0.43308553
• Molar Refractivity: 78.9475 cm^3
• Polarizability: 30.695498 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.24
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 5