4-[1-cyclohexyl-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide

• ChemBase ID: 663366
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: n1(c(nc(n1)COCC)c1ccc(S(=O)(=O)N)cc1)C1CCCCC1
• Canonical SMILES: CCOCc1nc(n(n1)C1CCCCC1)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H24N4O3S/c1-2-24-12-16-19-17(21(20-16)14-6-4-3-5-7-14)13-8-10-15(11-9-13)25(18,22)23/h8-11,14H,2-7,12H2,1H3,(H2,18,22,23)
• InChIKey: ULIXTQHBYNIGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-cyclohexyl-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-cyclohexyl-5-(ethoxymethyl)-1,2,4-triazol-3-yl]benzenesulfonamide
• Synonyms: 4-[1-cyclohexyl-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.028002
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.723574
• LogD (pH = 7.4): 2.7226593
• Log P: 2.7235928
• Molar Refractivity: 118.2356 cm^3
• Polarizability: 38.26869 Å^3
• Polar Surface Area: 100.1 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: 2.83
• LOG S: -4.27
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 6