3-(4-chlorophenyl)-2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

• ChemBase ID: 760583
• Molecular Formular: C21H19ClN4O
• Molecular Mass: 378.85476
• Monoisotopic Mass: 378.12473893
• SMILES: c1(n(cnc1c1ccccc1)C(Cc1ccc(Cl)cc1)CO)c1ncc[nH]1
• Canonical SMILES: OCC(n1cnc(c1c1ncc[nH]1)c1ccccc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H19ClN4O/c22-17-8-6-15(7-9-17)12-18(13-27)26-14-25-19(16-4-2-1-3-5-16)20(26)21-23-10-11-24-21/h1-11,14,18,27H,12-13H2,(H,23,24)
• InChIKey: PODDWILKCFFBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.52
• LOG S: -4.97
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): 3.556348
• LogD (pH = 7.4): 3.9168952
• Log P: 3.9246728
• Molar Refractivity: 116.7425 cm^3
• Polarizability: 42.626564 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.01761
• H Acceptors: 3