3-[5-(4-methanesulfonylphenyl)-4-phenyl-1H-imidazol-1-yl]propanamide

• ChemBase ID: 653147
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: n1c(c(n(c1)CCC(=O)N)c1ccc(S(=O)(=O)C)cc1)c1ccccc1
• Canonical SMILES: NC(=O)CCn1cnc(c1c1ccc(cc1)S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C19H19N3O3S/c1-26(24,25)16-9-7-15(8-10-16)19-18(14-5-3-2-4-6-14)21-13-22(19)12-11-17(20)23/h2-10,13H,11-12H2,1H3,(H2,20,23)
• InChIKey: HDPRNUWEEGKBKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(4-methanesulfonylphenyl)-4-phenyl-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: 3-[5-(4-methanesulfonylphenyl)-4-phenylimidazol-1-yl]propanamide
• Synonyms: 3-{5-[4-(methylsulfonyl)phenyl]-4-phenyl-1H-imidazol-1-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.943718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2073399
• LogD (pH = 7.4): 1.4232905
• Log P: 1.427116
• Molar Refractivity: 100.2972 cm^3
• Polarizability: 41.75711 Å^3
• Polar Surface Area: 95.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.7
• Polar Surface Area: 95.05 Å^2
• Rotatable Bonds: 6