1-{4-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 551291
• Molecular Formular: C14H12N8
• Molecular Mass: 292.29868
• Monoisotopic Mass: 292.11849242
• SMILES: c1(c2n(ccn2)C)n(c2ccc(n3nnnc3)cc2)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C14H12N8/c1-20-8-6-15-13(20)14-16-7-9-21(14)11-2-4-12(5-3-11)22-10-17-18-19-22/h2-10H,1H3
• InChIKey: YZWSWMCZVUDPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]phenyl}-1,2,3,4-tetrazole
• Synonyms: 1-methyl-1'-[4-(1H-tetrazol-1-yl)phenyl]-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1887524
• LogD (pH = 7.4): 1.2800345
• Log P: 1.2813559
• Molar Refractivity: 113.8598 cm^3
• Polarizability: 30.906801 Å^3
• Polar Surface Area: 79.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.75
• LOG S: -2.83
• Polar Surface Area: 79.24 Å^2
• Rotatable Bonds: 3