2-{4-[(1-benzyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrazine

• ChemBase ID: 445110
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c1(cn(nc1)Cc1ccccc1)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: c1ccc(cc1)Cn1ncc(c1)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H22N6/c1-2-4-17(5-3-1)15-25-16-18(12-22-25)14-23-8-10-24(11-9-23)19-13-20-6-7-21-19/h1-7,12-13,16H,8-11,14-15H2
• InChIKey: LXLNPEHCHWVWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-benzyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrazine
• IUPAC Traditional name: 2-{4-[(1-benzylpyrazol-4-yl)methyl]piperazin-1-yl}pyrazine
• Synonyms: 2-{4-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6822463
• LogD (pH = 7.4): 1.874518
• Log P: 1.9643282
• Molar Refractivity: 110.665 cm^3
• Polarizability: 37.43539 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.49
• LOG S: -2.96
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5