4-(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase ID: 840599
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(nc(nn1C1CCCCC1)c1ccccc1)C1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)c1nc(nn1C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-27-13-12-24-15-17(14-19(24)26)21-22-20(16-8-4-2-5-9-16)23-25(21)18-10-6-3-7-11-18/h2,4-5,8-9,17-18H,3,6-7,10-15H2,1H3
• InChIKey: PEMJRLDMGKOBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(2-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
• Synonyms: 4-(1-cyclohexyl-3-phenyl-1H-1,2,4-triazol-5-yl)-1-(2-methoxyethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0828657
• LogD (pH = 7.4): 3.082874
• Log P: 3.082874
• Molar Refractivity: 126.6418 cm^3
• Polarizability: 40.82793 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.13
• LOG S: -4.56
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6