1-[2-(2-methoxyphenyl)ethyl]-5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 833511
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: c1(c2c(ncn2CCc2c(OC)cccc2)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: COc1ccccc1CCn1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c1-16-23-14-19(25-16)22-21(18-9-4-3-5-10-18)24-15-26(22)13-12-17-8-6-7-11-20(17)27-2/h3-11,14-15H,12-13H2,1-2H3,(H,23,25)
• InChIKey: LVWLQDJUFPTDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methoxyphenyl)ethyl]-5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-[2-(2-methoxyphenyl)ethyl]-5-(2-methyl-1H-imidazol-4-yl)-4-phenylimidazole
• Synonyms: 3'-[2-(2-methoxyphenyl)ethyl]-2-methyl-5'-phenyl-1H,3'H-4,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.65709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2501106
• LogD (pH = 7.4): 3.9046962
• Log P: 3.924662
• Molar Refractivity: 106.5417 cm^3
• Polarizability: 43.35591 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -5.27
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 6