2,5-dimethyl-3-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]pyrazine

• ChemBase ID: 604898
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: c1(N2CCN(C(=O)c3c[nH]nc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1cn[nH]c1)C
• InChI: InChI=1S/C14H18N6O/c1-10-7-15-11(2)13(18-10)19-3-5-20(6-4-19)14(21)12-8-16-17-9-12/h7-9H,3-6H2,1-2H3,(H,16,17)
• InChIKey: SWSJKAXTVFOXCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-3-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]pyrazine
• IUPAC Traditional name: 2,5-dimethyl-3-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]pyrazine
• Synonyms: 2,5-dimethyl-3-[4-(1H-pyrazol-4-ylcarbonyl)piperazin-1-yl]pyrazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.968725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2650831
• LogD (pH = 7.4): -0.26565439
• Log P: -0.26448497
• Molar Refractivity: 80.3485 cm^3
• Polarizability: 29.125854 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: -0.42
• LOG S: -2.24