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

• ChemBase ID: 754226
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccc(cc1)C)C(N1C(=O)CCC1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(nc1C(N1CCCC1=O)C)CCc1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-17-10-13-20(14-11-17)27-23(18(2)26-16-6-9-22(26)28)24-21(25-27)15-12-19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,18H,6,9,12,15-16H2,1-2H3
• InChIKey: WWRHVPLCEAUOBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6798744
• LogD (pH = 7.4): 4.679885
• Log P: 4.6798854
• Molar Refractivity: 112.1124 cm^3
• Polarizability: 42.946297 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.36
• LOG S: -5.65
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6