1-[1-(2,5-dimethoxyphenyl)ethyl]-5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazole

• ChemBase ID: 716733
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: n1(c(c(nc1)c1ccccc1)c1nc[nH]c1)C(c1c(ccc(c1)OC)OC)C
• Canonical SMILES: COc1ccc(c(c1)C(n1cnc(c1c1nc[nH]c1)c1ccccc1)C)OC
• InChI: InChI=1S/C22H22N4O2/c1-15(18-11-17(27-2)9-10-20(18)28-3)26-14-25-21(16-7-5-4-6-8-16)22(26)19-12-23-13-24-19/h4-15H,1-3H3,(H,23,24)
• InChIKey: UPHHSGSUHKEVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.109636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4638696
• LogD (pH = 7.4): 3.7662258
• Log P: 3.7718399
• Molar Refractivity: 108.228 cm^3
• Polarizability: 44.14577 Å^3
• Polar Surface Area: 64.96 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: 3.85
• LOG S: -5.21
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 6