1-({4-[4-(1H-pyrazol-1-yl)phenyl]phenyl}methyl)piperazine

• ChemBase ID: 699607
• Molecular Formular: C20H22N4
• Molecular Mass: 318.41548
• Monoisotopic Mass: 318.18444672
• SMILES: n1(nccc1)c1ccc(c2ccc(CN3CCNCC3)cc2)cc1
• Canonical SMILES: N1CCN(CC1)Cc1ccc(cc1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H22N4/c1-10-22-24(13-1)20-8-6-19(7-9-20)18-4-2-17(3-5-18)16-23-14-11-21-12-15-23/h1-10,13,21H,11-12,14-16H2
• InChIKey: XXBBVRMYGLSESF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[4-(1H-pyrazol-1-yl)phenyl]phenyl}methyl)piperazine
• IUPAC Traditional name: 1-({4-[4-(pyrazol-1-yl)phenyl]phenyl}methyl)piperazine
• Synonyms: 1-{[4'-(1H-pyrazol-1-yl)biphenyl-4-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19174299
• LogD (pH = 7.4): 1.164494
• Log P: 3.111758
• Molar Refractivity: 98.854 cm^3
• Polarizability: 40.028362 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -3.08
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4