3-(4,5-diphenyl-1H-imidazol-1-yl)propanoic acid

• ChemBase ID: 124509
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: n1c(c(n(c1)CCC(=O)O)c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)CCn1cnc(c1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H16N2O2/c21-16(22)11-12-20-13-19-17(14-7-3-1-4-8-14)18(20)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,21,22)
• InChIKey: RRAYJFUWEFDOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-diphenyl-1H-imidazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4,5-diphenylimidazol-1-yl)propanoic acid
• Synonyms: 3-(4,5-diphenyl-1H-imidazol-1-yl)propanoic acid

Database IDs

• CAS Number: 315248-18-1
• MDL Number: MFCD02328837
• PubChem SID: 162218862
• PubChem CID: 703595

CALCULATED PROPERTIES

• Acid pKa: 4.619188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3833199
• LogD (pH = 7.4): 0.8445351
• Log P: 2.514966
• Molar Refractivity: 84.4714 cm^3
• Polarizability: 35.143467 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true