1-(2-{1-benzyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 792537
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: n1(c(nc(n1)CCSC)CCN1C(=O)CCC1)Cc1ccccc1
• Canonical SMILES: CSCCc1nn(c(n1)CCN1CCCC1=O)Cc1ccccc1
• InChI: InChI=1S/C18H24N4OS/c1-24-13-10-16-19-17(9-12-21-11-5-8-18(21)23)22(20-16)14-15-6-3-2-4-7-15/h2-4,6-7H,5,8-14H2,1H3
• InChIKey: WERNKOGCYLKFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-benzyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{2-benzyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-benzyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Polarizability: 37.64081 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6661787
• LogD (pH = 7.4): 2.6662347
• Log P: 2.6662354
• Molar Refractivity: 110.1893 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -3.4