4-{2-[4-(6-methylpyridin-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 414531
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: S(=O)(=O)(c1ccc(cc1)CCn1nnc(c1)c1nc(ccc1)C)N
• Canonical SMILES: Cc1cccc(n1)c1nnn(c1)CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H17N5O2S/c1-12-3-2-4-15(18-12)16-11-21(20-19-16)10-9-13-5-7-14(8-6-13)24(17,22)23/h2-8,11H,9-10H2,1H3,(H2,17,22,23)
• InChIKey: MLCQWQQHNFUFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(6-methylpyridin-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-{2-[4-(6-methylpyridin-2-yl)-1,2,3-triazol-1-yl]ethyl}benzenesulfonamide
• Synonyms: 4-{2-[4-(6-methylpyridin-2-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.380365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.971978
• LogD (pH = 7.4): 1.9716161
• Log P: 1.9720188
• Molar Refractivity: 101.6707 cm^3
• Polarizability: 36.479145 Å^3
• Polar Surface Area: 103.76 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: 0.78
• LOG S: -2.37
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 5