4-{2-oxo-4-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl}benzonitrile

• ChemBase ID: 348017
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: N1(C(=O)CN(C(=O)CCn2ncnc2)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCn1ncnc1
• InChI: InChI=1S/C16H16N6O2/c17-9-13-1-3-14(4-2-13)22-8-7-20(10-16(22)24)15(23)5-6-21-12-18-11-19-21/h1-4,11-12H,5-8,10H2
• InChIKey: RJNWPLAKKWYQGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 95.12 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0
• Log P: -0.43
• LOG S: -2.77

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.3009815
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.46932867
• LogD (pH = 7.4): -0.46908876
• Log P: -0.4690857
• Molar Refractivity: 97.7655 cm^3
• Polarizability: 32.30247 Å^3
• Polar Surface Area: 95.12 Å^2