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

• ChemBase ID: 655256
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: c1(c2n(ccn2)CCc2ccc(S(=O)(=O)N)cc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H18N6O2S/c1-2-21-15(18-11-19-21)14-17-8-10-20(14)9-7-12-3-5-13(6-4-12)24(16,22)23/h3-6,8,10-11H,2,7,9H2,1H3,(H2,16,22,23)
• InChIKey: MATKQZRQSNFBKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.391727
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1534392
• LogD (pH = 7.4): 1.1970912
• Log P: 1.1980804
• Molar Refractivity: 123.3281 cm^3
• Polarizability: 34.716637 Å^3
• Polar Surface Area: 108.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -2.47
• Polar Surface Area: 108.69 Å^2
• Rotatable Bonds: 6