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

• ChemBase ID: 854489
• Molecular Formular: C25H26N6O
• Molecular Mass: 426.51354
• Monoisotopic Mass: 426.21680948
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1cnccn1)c1ccccc1
• InChI: InChI=1S/C25H26N6O/c1-32-23-9-5-6-20(16-23)25-21(19-31(28-25)22-7-3-2-4-8-22)18-29-12-14-30(15-13-29)24-17-26-10-11-27-24/h2-11,16-17,19H,12-15,18H2,1H3
• InChIKey: NDBMFQJGNOJRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8125147
• LogD (pH = 7.4): 3.4367018
• Log P: 3.773218
• Molar Refractivity: 126.7381 cm^3
• Polarizability: 49.86457 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.44
• LOG S: -4.77
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5