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

• ChemBase ID: 714552
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: c1(c2ccc(CN3CCNCC3)cc2)c[nH]nc1
• Canonical SMILES: N1CCN(CC1)Cc1ccc(cc1)c1c[nH]nc1
• InChI: InChI=1S/C14H18N4/c1-3-13(14-9-16-17-10-14)4-2-12(1)11-18-7-5-15-6-8-18/h1-4,9-10,15H,5-8,11H2,(H,16,17)
• InChIKey: AEQPCAVTWUMACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.608719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.951748
• LogD (pH = 7.4): -0.59749
• Log P: 1.3301235
• Molar Refractivity: 74.1797 cm^3
• Polarizability: 29.678808 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.86
• LOG S: -1.55
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3