1-[1-(4-methanesulfonylphenyl)ethyl]-2-(1-methyl-1H-imidazol-2-yl)-1H-imidazole

• ChemBase ID: 313404
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: c1(n(C(c2ccc(S(=O)(=O)C)cc2)C)ccn1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nccn1C(c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H18N4O2S/c1-12(13-4-6-14(7-5-13)23(3,21)22)20-11-9-18-16(20)15-17-8-10-19(15)2/h4-12H,1-3H3
• InChIKey: YDNRUBYSGMYQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.705658
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4490423
• LogD (pH = 7.4): 1.565581
• Log P: 1.5673298
• Molar Refractivity: 109.863 cm^3
• Polarizability: 34.497166 Å^3
• Polar Surface Area: 69.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.55
• Polar Surface Area: 69.78 Å^2
• Rotatable Bonds: 4