4-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 770177
• Molecular Formular: C13H14N6O2S
• Molecular Mass: 318.35426
• Monoisotopic Mass: 318.08989472
• SMILES: c1(nnn(c1)CCc1ccc(S(=O)(=O)N)cc1)c1ncc[nH]1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)CCn1nnc(c1)c1ncc[nH]1
• InChI: InChI=1S/C13H14N6O2S/c14-22(20,21)11-3-1-10(2-4-11)5-8-19-9-12(17-18-19)13-15-6-7-16-13/h1-4,6-7,9H,5,8H2,(H,15,16)(H2,14,20,21)
• InChIKey: DVEPPBOCPBYVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[4-(1H-imidazol-2-yl)-1,2,3-triazol-1-yl]ethyl}benzenesulfonamide
• Synonyms: 4-{2-[4-(1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.279865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8408296
• LogD (pH = 7.4): 0.929734
• Log P: 0.9315457
• Molar Refractivity: 102.5283 cm^3
• Polarizability: 31.792233 Å^3
• Polar Surface Area: 119.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.43
• LOG S: -2.46
• Polar Surface Area: 119.55 Å^2
• Rotatable Bonds: 5