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

• ChemBase ID: 575367
• Molecular Formular: C17H18N8
• Molecular Mass: 334.37842
• Monoisotopic Mass: 334.16544262
• SMILES: c1(c2n(cnc2)CC)c(ncn1CCc1nnn[nH]1)c1ccccc1
• Canonical SMILES: CCn1cncc1c1n(cnc1c1ccccc1)CCc1nnn[nH]1
• InChI: InChI=1S/C17H18N8/c1-2-24-11-18-10-14(24)17-16(13-6-4-3-5-7-13)19-12-25(17)9-8-15-20-22-23-21-15/h3-7,10-12H,2,8-9H2,1H3,(H,20,21,22,23)
• InChIKey: RWRQJDXAKWFTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0388594
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36037177
• LogD (pH = 7.4): -0.21123208
• Log P: 0.18194258
• Molar Refractivity: 97.0646 cm^3
• Polarizability: 37.63689 Å^3
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.95
• LOG S: -4.16
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 6