1-[4-(pyrazin-2-yl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 558279
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(c2nccnc2)CC1
• Canonical SMILES: CCC(C(=O)N1CCN(CC1)c1cnccn1)n1cccn1
• InChI: InChI=1S/C15H20N6O/c1-2-13(21-7-3-4-18-21)15(22)20-10-8-19(9-11-20)14-12-16-5-6-17-14/h3-7,12-13H,2,8-11H2,1H3
• InChIKey: XQGPPYYMAVZQKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyrazin-2-yl)piperazin-1-yl]-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(pyrazin-2-yl)piperazin-1-yl]-2-(pyrazol-1-yl)butan-1-one
• Synonyms: 2-{4-[2-(1H-pyrazol-1-yl)butanoyl]-1-piperazinyl}pyrazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.4
• LOG S: -1.73
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.5079256
• LogD (pH = 7.4): 0.50813514
• Log P: 0.5081378
• Molar Refractivity: 94.2278 cm^3
• Polarizability: 31.311626 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5