2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]acetic acid

• ChemBase ID: 571793
• Molecular Formular: C14H12N4O2
• Molecular Mass: 268.27068
• Monoisotopic Mass: 268.09602564
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)O)c1ncc[nH]1
• Canonical SMILES: OC(=O)Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C14H12N4O2/c19-11(20)8-18-9-17-12(10-4-2-1-3-5-10)13(18)14-15-6-7-16-14/h1-7,9H,8H2,(H,15,16)(H,19,20)
• InChIKey: WPWFHYBGIGTUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]acetic acid
• Synonyms: (5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8124313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08964967
• LogD (pH = 7.4): -1.315192
• Log P: 0.18123844
• Molar Refractivity: 82.6922 cm^3
• Polarizability: 29.36416 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -2.84
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4