5-{4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenoxy}-1H-1,2,3,4-tetrazole

• ChemBase ID: 388128
• Molecular Formular: C14H12N8O
• Molecular Mass: 308.29808
• Monoisotopic Mass: 308.11340704
• SMILES: c1(c2c(nc[nH]2)C)n(c2ccc(Oc3nnn[nH]3)cc2)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1c1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C14H12N8O/c1-9-12(17-8-16-9)13-15-6-7-22(13)10-2-4-11(5-3-10)23-14-18-20-21-19-14/h2-8H,1H3,(H,16,17)(H,18,19,20,21)
• InChIKey: QLVULAHZWUSVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenoxy}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{4-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]phenoxy}-1H-1,2,3,4-tetrazole
• Synonyms: 5'-methyl-1-[4-(1H-tetrazol-5-yloxy)phenyl]-1H,3'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6581439
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.90598583
• LogD (pH = 7.4): -0.48721418
• Log P: -1.2291774
• Molar Refractivity: 104.5065 cm^3
• Polarizability: 31.66636 Å^3
• Polar Surface Area: 110.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.52
• LOG S: -3.6
• Polar Surface Area: 110.19 Å^2
• Rotatable Bonds: 4