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

• ChemBase ID: 561413
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H28N4O/c1-28-16-15-26-11-13-27(14-12-26)18-22-17-24-25-23(22)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-10,17H,11-16,18H2,1H3,(H,24,25)
• InChIKey: OUPPDSOUTYDEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0309455
• LogD (pH = 7.4): 2.8054976
• Log P: 3.6992717
• Molar Refractivity: 115.2821 cm^3
• Polarizability: 46.919666 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -1.92
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6