4-{4-phenyl-1-[2-(pyrazin-2-yl)ethyl]-1H-imidazol-5-yl}benzoic acid

• ChemBase ID: 702345
• Molecular Formular: C22H18N4O2
• Molecular Mass: 370.40392
• Monoisotopic Mass: 370.14297584
• SMILES: n1c(c(n(c1)CCc1nccnc1)c1ccc(C(=O)O)cc1)c1ccccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1n(cnc1c1ccccc1)CCc1cnccn1
• InChI: InChI=1S/C22H18N4O2/c27-22(28)18-8-6-17(7-9-18)21-20(16-4-2-1-3-5-16)25-15-26(21)13-10-19-14-23-11-12-24-19/h1-9,11-12,14-15H,10,13H2,(H,27,28)
• InChIKey: KEFTYDUKLLPBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-phenyl-1-[2-(pyrazin-2-yl)ethyl]-1H-imidazol-5-yl}benzoic acid
• IUPAC Traditional name: 4-{5-phenyl-3-[2-(pyrazin-2-yl)ethyl]imidazol-4-yl}benzoic acid
• Synonyms: 4-[4-phenyl-1-(2-pyrazin-2-ylethyl)-1H-imidazol-5-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.884457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5560552
• LogD (pH = 7.4): 0.053283606
• Log P: 1.7421646
• Molar Refractivity: 105.4196 cm^3
• Polarizability: 42.72179 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -4.5
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6