2-{2-oxo-4-[3-(1H-pyrazol-1-yl)benzoyl]piperazin-1-yl}benzonitrile

• ChemBase ID: 731007
• Molecular Formular: C21H17N5O2
• Molecular Mass: 371.39198
• Monoisotopic Mass: 371.13822481
• SMILES: N1(C(=O)CN(C(=O)c2cc(n3nccc3)ccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H17N5O2/c22-14-17-5-1-2-8-19(17)25-12-11-24(15-20(25)27)21(28)16-6-3-7-18(13-16)26-10-4-9-23-26/h1-10,13H,11-12,15H2
• InChIKey: VMINKPDOGUIXPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-oxo-4-[3-(1H-pyrazol-1-yl)benzoyl]piperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{2-oxo-4-[3-(pyrazol-1-yl)benzoyl]piperazin-1-yl}benzonitrile
• Synonyms: 2-{2-oxo-4-[3-(1H-pyrazol-1-yl)benzoyl]-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259713
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8179221
• LogD (pH = 7.4): 1.8179785
• Log P: 1.8179792
• Molar Refractivity: 104.5219 cm^3
• Polarizability: 39.49776 Å^3
• Polar Surface Area: 82.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.7
• LOG S: -2.77
• Polar Surface Area: 82.23 Å^2
• Rotatable Bonds: 3