4-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}-2,6-dimethylphenol

• ChemBase ID: 483353
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: c1(c2cc(c(c(c2)C)O)C)n(ccn1)CCn1cncc1
• Canonical SMILES: Oc1c(C)cc(cc1C)c1nccn1CCn1cncc1
• InChI: InChI=1S/C16H18N4O/c1-12-9-14(10-13(2)15(12)21)16-18-4-6-20(16)8-7-19-5-3-17-11-19/h3-6,9-11,21H,7-8H2,1-2H3
• InChIKey: LPWREXJJLXBJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}-2,6-dimethylphenol
• IUPAC Traditional name: 4-{1-[2-(imidazol-1-yl)ethyl]imidazol-2-yl}-2,6-dimethylphenol
• Synonyms: 4-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}-2,6-dimethylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.359611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5757767
• LogD (pH = 7.4): 2.6415153
• Log P: 2.7334266
• Molar Refractivity: 93.0149 cm^3
• Polarizability: 31.468225 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -2.34
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 4