2-{2-[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 402230
• Molecular Formular: C19H18N4O2S
• Molecular Mass: 366.43682
• Monoisotopic Mass: 366.11504684
• SMILES: S(=O)(=O)(c1ccc(c2n(ccn2)CCc2nc3c([nH]2)cccc3)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1nccn1CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H18N4O2S/c1-26(24,25)15-8-6-14(7-9-15)19-20-11-13-23(19)12-10-18-21-16-4-2-3-5-17(16)22-18/h2-9,11,13H,10,12H2,1H3,(H,21,22)
• InChIKey: PEDHWIFBFJAJLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(4-methanesulfonylphenyl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{2-[2-(4-methanesulfonylphenyl)imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• Synonyms: 2-(2-{2-[4-(methylsulfonyl)phenyl]-1H-imidazol-1-yl}ethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.438678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1139537
• LogD (pH = 7.4): 2.2284226
• Log P: 2.2644413
• Molar Refractivity: 110.5642 cm^3
• Polarizability: 40.824547 Å^3
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.82
• LOG S: -3.43
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 5