3-(4-phenyl-1H-imidazol-5-yl)phenol

• ChemBase ID: 397379
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C15H12N2O/c18-13-8-4-7-12(9-13)15-14(16-10-17-15)11-5-2-1-3-6-11/h1-10,18H,(H,16,17)
• InChIKey: IHAPPOZQWYWJEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenyl-1H-imidazol-5-yl)phenol
• IUPAC Traditional name: 3-(5-phenyl-3H-imidazol-4-yl)phenol
• Synonyms: 3-(4-phenyl-1H-imidazol-5-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.684518
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.850822
• LogD (pH = 7.4): 3.14328
• Log P: 3.1515126
• Molar Refractivity: 70.7716 cm^3
• Polarizability: 29.787746 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.03
• LOG S: -3.79
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2