2-{4-phenyl-1-[3-(pyridin-3-yl)propyl]-1H-imidazol-5-yl}benzoic acid

• ChemBase ID: 499540
• Molecular Formular: C24H21N3O2
• Molecular Mass: 383.44244
• Monoisotopic Mass: 383.16337693
• SMILES: c1(c(ncn1CCCc1cnccc1)c1ccccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1n(CCCc2cccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C24H21N3O2/c28-24(29)21-13-5-4-12-20(21)23-22(19-10-2-1-3-11-19)26-17-27(23)15-7-9-18-8-6-14-25-16-18/h1-6,8,10-14,16-17H,7,9,15H2,(H,28,29)
• InChIKey: CNQOWFWHFTXZJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2717392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.088173
• LogD (pH = 7.4): 1.8324846
• Log P: 2.9387143
• Molar Refractivity: 112.7553 cm^3
• Polarizability: 45.50221 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.88
• LOG S: -4.86
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 7