N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 528718
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: C1(=O)N(CC(C1)NC(=O)c1c(c2nc[nH]n2)cccc1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C15H17N5O2/c1-2-20-8-10(7-13(20)21)18-15(22)12-6-4-3-5-11(12)14-16-9-17-19-14/h3-6,9-10H,2,7-8H2,1H3,(H,18,22)(H,16,17,19)
• InChIKey: ILFXNCYKPZUXQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6072557
• LogD (pH = 7.4): 0.59191537
• Log P: 0.6074949
• Molar Refractivity: 93.1551 cm^3
• Polarizability: 30.916433 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.44
• LOG S: -2.32
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4