1-ethyl-4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one

• ChemBase ID: 644248
• Molecular Formular: C15H24N6O2
• Molecular Mass: 320.39006
• Monoisotopic Mass: 320.19607404
• SMILES: C1(C(=O)N2CCN(CCn3ncnc3)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C15H24N6O2/c1-2-19-10-13(9-14(19)22)15(23)20-6-3-18(4-7-20)5-8-21-12-16-11-17-21/h11-13H,2-10H2,1H3
• InChIKey: YYPHQHRCVQAJLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-ethyl-4-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}pyrrolidin-2-one
• Synonyms: 1-ethyl-4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.6056325
• LogD (pH = 7.4): -1.6384324
• Log P: -1.589883
• Molar Refractivity: 97.8213 cm^3
• Polarizability: 32.66039 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0

供应商提供(Chembridge)

• Log P: -1.4
• LOG S: -1.65
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0