3-[5-(2,4-dichlorophenyl)-4-phenyl-1H-imidazol-1-yl]propane-1,2-diol

• ChemBase ID: 317796
• Molecular Formular: C18H16Cl2N2O2
• Molecular Mass: 363.23784
• Monoisotopic Mass: 362.05888312
• SMILES: c1(n(cnc1c1ccccc1)CC(O)CO)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: OCC(Cn1cnc(c1c1ccc(cc1Cl)Cl)c1ccccc1)O
• InChI: InChI=1S/C18H16Cl2N2O2/c19-13-6-7-15(16(20)8-13)18-17(12-4-2-1-3-5-12)21-11-22(18)9-14(24)10-23/h1-8,11,14,23-24H,9-10H2
• InChIKey: JKPDBQCMNREPAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2,4-dichlorophenyl)-4-phenyl-1H-imidazol-1-yl]propane-1,2-diol
• IUPAC Traditional name: 3-[5-(2,4-dichlorophenyl)-4-phenylimidazol-1-yl]propane-1,2-diol
• Synonyms: 3-[5-(2,4-dichlorophenyl)-4-phenyl-1H-imidazol-1-yl]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3888154
• LogD (pH = 7.4): 3.5635145
• Log P: 3.5664065
• Molar Refractivity: 95.5518 cm^3
• Polarizability: 39.456295 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.52
• LOG S: -4.86
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 5