N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase ID: 588564
• Molecular Formular: C15H25N5O2S
• Molecular Mass: 339.4563
• Monoisotopic Mass: 339.17289607
• SMILES: n1c([nH]nc1CC)SCC(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C15H25N5O2S/c1-5-11-17-14(19-18-11)23-8-12(21)16-10-6-13(22)20(7-10)9-15(2,3)4/h10H,5-9H2,1-4H3,(H,16,21)(H,17,18,19)
• InChIKey: NUIQBTXXPDFTMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• Synonyms: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7062942
• LogD (pH = 7.4): 1.6509645
• Log P: 1.707061
• Molar Refractivity: 91.5972 cm^3
• Polarizability: 34.922752 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.48
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7