4-{[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]methyl}benzene-1-sulfonamide

• ChemBase ID: 653310
• Molecular Formular: C14H16N6O2S
• Molecular Mass: 332.38084
• Monoisotopic Mass: 332.10554478
• SMILES: c1(c2n(ccn2)Cc2ccc(S(=O)(=O)N)cc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1Cc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H16N6O2S/c1-2-20-14(17-10-18-20)13-16-7-8-19(13)9-11-3-5-12(6-4-11)23(15,21)22/h3-8,10H,2,9H2,1H3,(H2,15,21,22)
• InChIKey: WSGTWTFTNXABHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]methyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{[2-(2-ethyl-1,2,4-triazol-3-yl)imidazol-1-yl]methyl}benzenesulfonamide
• Synonyms: 4-{[2-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H-imidazol-1-yl]methyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.378303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86792594
• LogD (pH = 7.4): 0.9084622
• Log P: 0.90941924
• Molar Refractivity: 118.5731 cm^3
• Polarizability: 32.95944 Å^3
• Polar Surface Area: 108.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.45
• LOG S: -2.01
• Polar Surface Area: 108.69 Å^2
• Rotatable Bonds: 5