5-[4-(4-phenyl-1H-imidazol-5-yl)phenyl]-2H-1,2,3,4-tetrazole

• ChemBase ID: 425757
• Molecular Formular: C16H12N6
• Molecular Mass: 288.30668
• Monoisotopic Mass: 288.11234441
• SMILES: c1(c([nH]cn1)c1ccc(c2nn[nH]n2)cc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nc[nH]c1c1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C16H12N6/c1-2-4-11(5-3-1)14-15(18-10-17-14)12-6-8-13(9-7-12)16-19-21-22-20-16/h1-10H,(H,17,18)(H,19,20,21,22)
• InChIKey: BJUQTGOXWAUWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-phenyl-1H-imidazol-5-yl)phenyl]-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[4-(5-phenyl-3H-imidazol-4-yl)phenyl]-2H-1,2,3,4-tetrazole
• Synonyms: 5-[4-(4-phenyl-1H-imidazol-5-yl)phenyl]-2H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.45399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0323923
• LogD (pH = 7.4): 3.0752537
• Log P: 3.2051184
• Molar Refractivity: 96.1529 cm^3
• Polarizability: 34.450634 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.1
• LOG S: -4.8
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 3