2-(4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase ID: 463447
• Molecular Formular: C24H24N6
• Molecular Mass: 396.48756
• Monoisotopic Mass: 396.2062448
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1n[nH]cc1CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C24H24N6/c1-2-4-19(5-3-1)20-6-8-21(9-7-20)24-22(16-27-28-24)18-29-12-14-30(15-13-29)23-17-25-10-11-26-23/h1-11,16-17H,12-15,18H2,(H,27,28)
• InChIKey: IMOWCQJVHCFIQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC Traditional name: 2-(4-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine
• Synonyms: 2-(4-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8839107
• LogD (pH = 7.4): 3.4862375
• Log P: 3.7964802
• Molar Refractivity: 120.7368 cm^3
• Polarizability: 48.086807 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.39
• LOG S: -4.86
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5