2-{5-[2-(benzenesulfonyl)ethyl]-1-phenyl-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase ID: 315262
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: n1(c(nc(n1)CC(=O)N)CCS(=O)(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1ccccc1)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H18N4O3S/c19-16(23)13-17-20-18(22(21-17)14-7-3-1-4-8-14)11-12-26(24,25)15-9-5-2-6-10-15/h1-10H,11-13H2,(H2,19,23)
• InChIKey: VSEYFZPWRIVWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[2-(benzenesulfonyl)ethyl]-1-phenyl-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC Traditional name: 2-{5-[2-(benzenesulfonyl)ethyl]-1-phenyl-1,2,4-triazol-3-yl}acetamide
• Synonyms: 2-{1-phenyl-5-[2-(phenylsulfonyl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.162227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9309049
• LogD (pH = 7.4): 1.9309151
• Log P: 1.9309152
• Molar Refractivity: 98.9441 cm^3
• Polarizability: 38.832214 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.34
• LOG S: -3.04
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 7