2-(4-methanesulfonylphenyl)-1-(3-phenylpropyl)-1H-imidazole

• ChemBase ID: 484518
• Molecular Formular: C19H20N2O2S
• Molecular Mass: 340.4393
• Monoisotopic Mass: 340.12454889
• SMILES: S(=O)(=O)(c1ccc(c2n(ccn2)CCCc2ccccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1nccn1CCCc1ccccc1
• InChI: InChI=1S/C19H20N2O2S/c1-24(22,23)18-11-9-17(10-12-18)19-20-13-15-21(19)14-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-13,15H,5,8,14H2,1H3
• InChIKey: ARCYDYLMOTUCQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)-1-(3-phenylpropyl)-1H-imidazole
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)-1-(3-phenylpropyl)imidazole
• Synonyms: 2-[4-(methylsulfonyl)phenyl]-1-(3-phenylpropyl)-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.683212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8543994
• LogD (pH = 7.4): 3.3836987
• Log P: 3.4012337
• Molar Refractivity: 106.9833 cm^3
• Polarizability: 38.355618 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -4.12
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 6