2-(2,3-dimethoxyphenyl)-1-[3-(1H-imidazol-5-yl)phenyl]-1H-imidazole

• ChemBase ID: 671598
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: c1(n(c2cc(c3[nH]cnc3)ccc2)ccn1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nccn1c1cccc(c1)c1cnc[nH]1
• InChI: InChI=1S/C20H18N4O2/c1-25-18-8-4-7-16(19(18)26-2)20-22-9-10-24(20)15-6-3-5-14(11-15)17-12-21-13-23-17/h3-13H,1-2H3,(H,21,23)
• InChIKey: WFBBHFILUBLCDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.285875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1261125
• LogD (pH = 7.4): 2.8434098
• Log P: 2.8945944
• Molar Refractivity: 120.0029 cm^3
• Polarizability: 40.52539 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.54
• LOG S: -5.6
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 5