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

• ChemBase ID: 718856
• Molecular Formular: C18H20N8
• Molecular Mass: 348.405
• Monoisotopic Mass: 348.18109268
• SMILES: c1(c2c(ncn2CCc2nnn[nH]2)c2ccccc2)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)c1n(cnc1c1ccccc1)CCc1nnn[nH]1)C
• InChI: InChI=1S/C18H20N8/c1-3-14-20-12(2)16(21-14)18-17(13-7-5-4-6-8-13)19-11-26(18)10-9-15-22-24-25-23-15/h4-8,11H,3,9-10H2,1-2H3,(H,20,21)(H,22,23,24,25)
• InChIKey: IEHSJONXPSTENY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.069981
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2531906
• LogD (pH = 7.4): 0.13844885
• Log P: 0.26674327
• Molar Refractivity: 101.0784 cm^3
• Polarizability: 39.400955 Å^3
• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -2.72
• Polar Surface Area: 100.96 Å^2
• Rotatable Bonds: 6