1-{[3-(1H-pyrazol-3-yl)phenyl]methyl}piperazine

• ChemBase ID: 825882
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: n1c(cc[nH]1)c1cc(CN2CCNCC2)ccc1
• Canonical SMILES: N1CCN(CC1)Cc1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C14H18N4/c1-2-12(11-18-8-6-15-7-9-18)10-13(3-1)14-4-5-16-17-14/h1-5,10,15H,6-9,11H2,(H,16,17)
• InChIKey: DBDYASKITYXUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(1H-pyrazol-3-yl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-{[3-(1H-pyrazol-3-yl)phenyl]methyl}piperazine
• Synonyms: 1-[3-(1H-pyrazol-3-yl)benzyl]piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -1.73

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.817804
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4991484
• LogD (pH = 7.4): -0.15647843
• Log P: 1.7159739
• Molar Refractivity: 73.8077 cm^3
• Polarizability: 29.678038 Å^3
• Polar Surface Area: 43.95 Å^2