4-methyl-N-{3-[2-(pyridin-3-yl)-1H-imidazol-1-yl]propyl}benzene-1-sulfonamide

• ChemBase ID: 336853
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCn1c(ncc1)c1cnccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCn1ccnc1c1cccnc1
• InChI: InChI=1S/C18H20N4O2S/c1-15-5-7-17(8-6-15)25(23,24)21-10-3-12-22-13-11-20-18(22)16-4-2-9-19-14-16/h2,4-9,11,13-14,21H,3,10,12H2,1H3
• InChIKey: NJMYLHMTVJMNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.40389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6066929
• LogD (pH = 7.4): 2.0767434
• Log P: 2.0903585
• Molar Refractivity: 107.9044 cm^3
• Polarizability: 38.665436 Å^3
• Polar Surface Area: 76.88 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: 2.17
• LOG S: -3.65
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 6