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

• ChemBase ID: 684376
• Molecular Formular: C19H21N7
• Molecular Mass: 347.41694
• Monoisotopic Mass: 347.18584371
• SMILES: c1(c2c(nc([nH]2)CC)C)n(cnc1c1ccccc1)C(c1ncn[nH]1)C
• Canonical SMILES: CCc1nc(c([nH]1)c1c(ncn1C(c1ncn[nH]1)C)c1ccccc1)C
• InChI: InChI=1S/C19H21N7/c1-4-15-23-12(2)16(24-15)18-17(14-8-6-5-7-9-14)21-11-26(18)13(3)19-20-10-22-25-19/h5-11,13H,4H2,1-3H3,(H,23,24)(H,20,22,25)
• InChIKey: OUEDCNUEENIDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.599076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4818145
• LogD (pH = 7.4): 2.3533304
• Log P: 2.4193242
• Molar Refractivity: 101.4738 cm^3
• Polarizability: 40.363827 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -3.6
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5