3-(1-benzyl-5-oxopyrrolidin-3-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 707077
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C1)Cc1ccccc1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CC(=O)N(C1)Cc1ccccc1
• InChI: InChI=1S/C15H18N4O2/c1-2-19-14(16-17-15(19)21)12-8-13(20)18(10-12)9-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3,(H,17,21)
• InChIKey: WCWIVPATIMHYFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-5-oxopyrrolidin-3-yl)-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(1-benzyl-5-oxopyrrolidin-3-yl)-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-(1-benzyl-5-oxopyrrolidin-3-yl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.088319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9911528
• LogD (pH = 7.4): 0.9903408
• Log P: 0.9911632
• Molar Refractivity: 78.0203 cm^3
• Polarizability: 29.74353 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.54
• LOG S: -1.75
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 4