N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propane-1-sulfonamide

• ChemBase ID: 708768
• Molecular Formular: C18H19FN4O2S
• Molecular Mass: 374.4324632
• Monoisotopic Mass: 374.12127509
• SMILES: c1(c(nc([nH]1)CNS(=O)(=O)CCC)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CCCS(=O)(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C18H19FN4O2S/c1-2-10-26(24,25)21-12-16-22-17(13-6-5-7-14(19)11-13)18(23-16)15-8-3-4-9-20-15/h3-9,11,21H,2,10,12H2,1H3,(H,22,23)
• InChIKey: AJVGSWOQKZYEMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propane-1-sulfonamide
• IUPAC Traditional name: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propane-1-sulfonamide
• Synonyms: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}propane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.429348
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2840736
• LogD (pH = 7.4): 2.3095922
• Log P: 2.3102977
• Molar Refractivity: 96.7198 cm^3
• Polarizability: 40.463463 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.28
• LOG S: -4.73
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6