N-{3-[1-(2-methanesulfonylethyl)-4-phenyl-1H-imidazol-5-yl]-2,5-dimethyl-1H-pyrrol-1-yl}acetamide

• ChemBase ID: 405591
• Molecular Formular: C20H24N4O3S
• Molecular Mass: 400.49456
• Monoisotopic Mass: 400.15691165
• SMILES: c1(c2c(ncn2CCS(=O)(=O)C)c2ccccc2)c(n(c(c1)C)NC(=O)C)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)c1n(cnc1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C20H24N4O3S/c1-14-12-18(15(2)24(14)22-16(3)25)20-19(17-8-6-5-7-9-17)21-13-23(20)10-11-28(4,26)27/h5-9,12-13H,10-11H2,1-4H3,(H,22,25)
• InChIKey: VDHSMEPVLLSZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[1-(2-methanesulfonylethyl)-4-phenyl-1H-imidazol-5-yl]-2,5-dimethyl-1H-pyrrol-1-yl}acetamide
• IUPAC Traditional name: N-{3-[3-(2-methanesulfonylethyl)-5-phenylimidazol-4-yl]-2,5-dimethylpyrrol-1-yl}acetamide
• Synonyms: N-(2,5-dimethyl-3-{1-[2-(methylsulfonyl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrrol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38602197
• LogD (pH = 7.4): 0.57566416
• Log P: 0.5788806
• Molar Refractivity: 111.0896 cm^3
• Polarizability: 44.849937 Å^3
• Polar Surface Area: 85.99 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: 3.75
• LOG S: -5.32
• Polar Surface Area: 85.99 Å^2
• Rotatable Bonds: 6