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

• ChemBase ID: 666144
• Molecular Formular: C18H19N7
• Molecular Mass: 333.39036
• Monoisotopic Mass: 333.17019364
• SMILES: c1(c(ncn1CCc1n(cnn1)CC)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: CCn1cnnc1CCn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C18H19N7/c1-2-24-13-22-23-15(24)8-11-25-12-21-16(14-6-4-3-5-7-14)17(25)18-19-9-10-20-18/h3-7,9-10,12-13H,2,8,11H2,1H3,(H,19,20)
• InChIKey: PXHATHUUPDYTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.025631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0984073
• LogD (pH = 7.4): 1.466065
• Log P: 1.4740435
• Molar Refractivity: 108.0629 cm^3
• Polarizability: 37.841312 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -2.3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 6