2,5-dimethyl-3-(4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrazine

• ChemBase ID: 580752
• Molecular Formular: C21H26N6
• Molecular Mass: 362.47134
• Monoisotopic Mass: 362.22189486
• SMILES: c1(N2CCN(Cc3cc(Cn4nccc4)ccc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C21H26N6/c1-17-14-22-18(2)21(24-17)26-11-9-25(10-12-26)15-19-5-3-6-20(13-19)16-27-8-4-7-23-27/h3-8,13-14H,9-12,15-16H2,1-2H3
• InChIKey: CKIVNULQWKZLAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-3-(4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrazine
• IUPAC Traditional name: 2,5-dimethyl-3-(4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-1-yl)pyrazine
• Synonyms: 2,5-dimethyl-3-{4-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperazin-1-yl}pyrazine

CALCULATED PROPERTIES

JChem

• Log P: 2.2270687
• Molar Refractivity: 119.848 cm^3
• Polarizability: 40.967083 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.2980624
• LogD (pH = 7.4): 1.9080998

供应商提供(Chembridge)

• Log P: 2.48
• LOG S: -2.96
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0