1-benzyl-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine

• ChemBase ID: 430038
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c1(C(=O)N2CCN(Cc3ccccc3)CC2)c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O/c26-21(19-9-4-5-10-20(19)25-12-6-11-22-25)24-15-13-23(14-16-24)17-18-7-2-1-3-8-18/h1-12H,13-17H2
• InChIKey: ZLAXVRXCTUNXNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine
• IUPAC Traditional name: 1-benzyl-4-[2-(pyrazol-1-yl)benzoyl]piperazine
• Synonyms: 1-benzyl-4-[2-(1H-pyrazol-1-yl)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3525715
• LogD (pH = 7.4): 2.7622151
• Log P: 2.9286494
• Molar Refractivity: 103.9542 cm^3
• Polarizability: 39.86003 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.58
• LOG S: -3.23
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4