1-[1-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrrolidin-2-one

• ChemBase ID: 492475
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: n1c([nH]nc1c1ccccc1)C(N1C(=O)CCC1)C
• Canonical SMILES: O=C1CCCN1C(c1[nH]nc(n1)c1ccccc1)C
• InChI: InChI=1S/C14H16N4O/c1-10(18-9-5-8-12(18)19)13-15-14(17-16-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,15,16,17)
• InChIKey: YWOZJBZYVLSGTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8807635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1081388
• LogD (pH = 7.4): 1.9898857
• Log P: 2.1098986
• Molar Refractivity: 83.8607 cm^3
• Polarizability: 28.05229 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.02
• LOG S: -1.95
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3