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

• ChemBase ID: 551595
• Molecular Formular: C16H15ClN2OS
• Molecular Mass: 318.8211
• Monoisotopic Mass: 318.05936179
• SMILES: c1(c2sc(cc2)Cl)c(ncn1CCCO)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1ccc(s1)Cl)c1ccccc1
• InChI: InChI=1S/C16H15ClN2OS/c17-14-8-7-13(21-14)16-15(12-5-2-1-3-6-12)18-11-19(16)9-4-10-20/h1-3,5-8,11,20H,4,9-10H2
• InChIKey: WILAMORSJAELFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(5-chlorothiophen-2-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol
• IUPAC Traditional name: 3-[5-(5-chlorothiophen-2-yl)-4-phenylimidazol-1-yl]propan-1-ol
• Synonyms: 3-[5-(5-chloro-2-thienyl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4933255
• LogD (pH = 7.4): 3.5943103
• Log P: 3.5958004
• Molar Refractivity: 85.6997 cm^3
• Polarizability: 35.690056 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.69
• LOG S: -4.67
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 5