4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-2-one

• ChemBase ID: 532609
• Molecular Formular: C14H22N4O2
• Molecular Mass: 278.35008
• Monoisotopic Mass: 278.17427596
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(=O)NCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCNC(=O)C1)CC(C)C
• InChI: InChI=1S/C14H22N4O2/c1-4-18-12(8-11(16-18)7-10(2)3)14(20)17-6-5-15-13(19)9-17/h8,10H,4-7,9H2,1-3H3,(H,15,19)
• InChIKey: KSZIGTFQAAAPBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-2-one
• IUPAC Traditional name: 4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazin-2-one
• Synonyms: 4-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.655962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26251504
• LogD (pH = 7.4): 0.26259178
• Log P: 0.26259297
• Molar Refractivity: 87.6618 cm^3
• Polarizability: 28.750786 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.53
• LOG S: -1.23
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4