2-(1H-imidazol-4-yl)-1-(4-methoxy-2-methylphenyl)-1H-imidazole

• ChemBase ID: 329318
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: n1(c(c2nc[nH]c2)ncc1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C14H14N4O/c1-10-7-11(19-2)3-4-13(10)18-6-5-16-14(18)12-8-15-9-17-12/h3-9H,1-2H3,(H,15,17)
• InChIKey: NFLHJNLPVQYASG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-4-yl)-1-(4-methoxy-2-methylphenyl)-1H-imidazole
• IUPAC Traditional name: 2-(1H-imidazol-4-yl)-1-(4-methoxy-2-methylphenyl)imidazole
• Synonyms: 1-(4-methoxy-2-methylphenyl)-1H,1'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.210992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.218839
• LogD (pH = 7.4): 2.3817074
• Log P: 2.384311
• Molar Refractivity: 93.1952 cm^3
• Polarizability: 28.792458 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.36
• LOG S: -3.92
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3