4-ethyl-3-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one

• ChemBase ID: 541657
• Molecular Formular: C13H16N6O2
• Molecular Mass: 288.30514
• Monoisotopic Mass: 288.13347378
• SMILES: c1(nc(CC2C(=O)NCCN2CC)on1)c1nnccc1
• Canonical SMILES: CCN1CCNC(=O)C1Cc1nc(no1)c1cccnn1
• InChI: InChI=1S/C13H16N6O2/c1-2-19-7-6-14-13(20)10(19)8-11-16-12(18-21-11)9-4-3-5-15-17-9/h3-5,10H,2,6-8H2,1H3,(H,14,20)
• InChIKey: HVANMPBRMIYJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 4-ethyl-3-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• Synonyms: 4-ethyl-3-{[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.395544
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1106882
• LogD (pH = 7.4): -0.2604782
• Log P: -0.22532684
• Molar Refractivity: 87.3171 cm^3
• Polarizability: 28.898653 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.88
• LOG S: -1.86
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 4