2-(1H-imidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-imidazole

• ChemBase ID: 679070
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: n1(c(c2ncc[nH]2)ncc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)n1ccnc1c1ncc[nH]1
• InChI: InChI=1S/C15H16N4O3/c1-20-11-8-10(9-12(21-2)13(11)22-3)19-7-6-18-15(19)14-16-4-5-17-14/h4-9H,1-3H3,(H,16,17)
• InChIKey: PSIWOTNSISHJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-imidazole
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-1-(3,4,5-trimethoxyphenyl)imidazole
• Synonyms: 1-(3,4,5-trimethoxyphenyl)-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.155551
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4337901
• LogD (pH = 7.4): 1.5455006
• Log P: 1.5472416
• Molar Refractivity: 111.4178 cm^3
• Polarizability: 31.389212 Å^3
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -3.27
• Polar Surface Area: 74.19 Å^2
• Rotatable Bonds: 5