2-{4-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 378294
• Molecular Formular: C14H14N8O2
• Molecular Mass: 326.31336
• Monoisotopic Mass: 326.12397173
• SMILES: n1(c(nnn1)N)CC(=O)N1CC(=O)N(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)Cn1nnnc1N
• InChI: InChI=1S/C14H14N8O2/c15-7-10-3-1-2-4-11(10)21-6-5-20(8-13(21)24)12(23)9-22-14(16)17-18-19-22/h1-4H,5-6,8-9H2,(H2,16,17,19)
• InChIKey: JKULOPODVXXRJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetyl]-2-oxopiperazin-1-yl}benzonitrile
• Synonyms: 2-{4-[(5-amino-1H-tetrazol-1-yl)acetyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.264681
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.2126495
• LogD (pH = 7.4): -1.2126489
• Log P: -1.2126489
• Molar Refractivity: 96.6389 cm^3
• Polarizability: 30.815702 Å^3
• Polar Surface Area: 134.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.12
• LOG S: -2.2
• Polar Surface Area: 134.03 Å^2
• Rotatable Bonds: 3