1-[(4-phenylphenyl)methyl]-1H-imidazole

• ChemBase ID: 5987
• Molecular Formular: C16H14N2
• Molecular Mass: 234.29576
• Monoisotopic Mass: 234.11569846
• SMILES: c1ccccc1c1ccc(cc1)Cn1ccnc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)Cn1ccnc1
• InChI: InChI=1S/C16H14N2/c1-2-4-15(5-3-1)16-8-6-14(7-9-16)12-18-11-10-17-13-18/h1-11,13H,12H2
• InChIKey: DLYMRVCQTVOYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-phenylphenyl)methyl]-1H-imidazole
• IUPAC Traditional name: 1-[(4-phenylphenyl)methyl]imidazole
• Synonyms: 1-(biphenyl-4-ylmethyl)-1H-imidazole

Database IDs

• PubChem SID: 99444840; 160969412
• PubChem CID: 12229396

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9219868
• LogD (pH = 7.4): 3.386586
• Log P: 3.4501503
• Molar Refractivity: 73.6583 cm^3
• Polarizability: 29.575266 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.38
• LOG S: -3.74
• Solubility (Water): 4.31e-02 g/l

DETAILS

DrugBank - DB08369

Drug information: experimental