2-(4-methanesulfonylphenyl)-1-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-imidazole

• ChemBase ID: 649398
• Molecular Formular: C21H20N4O2S
• Molecular Mass: 392.4741
• Monoisotopic Mass: 392.1306969
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)Cc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: Cc1nccn1c1ccc(cc1)Cn1ccnc1c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C21H20N4O2S/c1-16-22-12-14-25(16)19-7-3-17(4-8-19)15-24-13-11-23-21(24)18-5-9-20(10-6-18)28(2,26)27/h3-14H,15H2,1-2H3
• InChIKey: PRVSLDMSQAZIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylphenyl)-1-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-1H-imidazole
• IUPAC Traditional name: 2-(4-methanesulfonylphenyl)-1-{[4-(2-methylimidazol-1-yl)phenyl]methyl}imidazole
• Synonyms: 2-methyl-1-[4-({2-[4-(methylsulfonyl)phenyl]-1H-imidazol-1-yl}methyl)phenyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.68312
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0748876
• LogD (pH = 7.4): 2.4038367
• Log P: 2.554233
• Molar Refractivity: 130.0164 cm^3
• Polarizability: 43.59271 Å^3
• Polar Surface Area: 69.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.79
• Polar Surface Area: 69.78 Å^2
• Rotatable Bonds: 5