2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 597907
• Molecular Formular: C14H14N8
• Molecular Mass: 294.31456
• Monoisotopic Mass: 294.13414249
• SMILES: c1(c2nc3c([nH]2)ccc(n2nnnc2)c3)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1nc2c([nH]1)ccc(c2)n1cnnn1)C
• InChI: InChI=1S/C14H14N8/c1-3-12-16-8(2)13(19-12)14-17-10-5-4-9(6-11(10)18-14)22-7-15-20-21-22/h4-7H,3H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: DGWMBMIKKBAWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-ethyl-5-methyl-3H-imidazol-4-yl)-5-(1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(2-ethyl-4-methyl-1H-imidazol-5-yl)-5-(1H-tetrazol-1-yl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.577446
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46214208
• LogD (pH = 7.4): 1.0601678
• Log P: 1.0782005
• Molar Refractivity: 93.4964 cm^3
• Polarizability: 32.419083 Å^3
• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.97
• LOG S: -3.03
• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 3