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

• ChemBase ID: 838161
• Molecular Formular: C19H15N7O3
• Molecular Mass: 389.3675
• Monoisotopic Mass: 389.12363738
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(C#N)cc2)cc(n2nnnc2)ccc1O
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C19H15N7O3/c20-10-13-1-3-14(4-2-13)25-8-7-24(11-18(25)28)19(29)16-9-15(5-6-17(16)27)26-12-21-22-23-26/h1-6,9,12,27H,7-8,11H2
• InChIKey: PFOIOEYSYNXHBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.621675
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1156938
• LogD (pH = 7.4): 1.0908782
• Log P: 1.1160197
• Molar Refractivity: 105.076 cm^3
• Polarizability: 38.419514 Å^3
• Polar Surface Area: 128.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.08
• LOG S: -2.96
• Polar Surface Area: 128.24 Å^2
• Rotatable Bonds: 3