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

• ChemBase ID: 765527
• Molecular Formular: C21H20N4O
• Molecular Mass: 344.4097
• Monoisotopic Mass: 344.16371128
• SMILES: c1(c(ncn1CCCc1c(O)cccc1)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: Oc1ccccc1CCCn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C21H20N4O/c26-18-11-5-4-7-16(18)10-6-14-25-15-24-19(17-8-2-1-3-9-17)20(25)21-22-12-13-23-21/h1-5,7-9,11-13,15,26H,6,10,14H2,(H,22,23)
• InChIKey: WFNKJOIGNMVHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.2815275
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7166414
• LogD (pH = 7.4): 4.083428
• Log P: 4.0919666
• Molar Refractivity: 112.5571 cm^3
• Polarizability: 40.80228 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.52
• LOG S: -4.14
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 6