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

• ChemBase ID: 835326
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: n1(c(nc(n1)CCC(C)C)C1CCC1)c1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CC(CCc1nn(c(n1)C1CCC1)c1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C17H24N4O2S/c1-12(2)6-11-16-19-17(13-4-3-5-13)21(20-16)14-7-9-15(10-8-14)24(18,22)23/h7-10,12-13H,3-6,11H2,1-2H3,(H2,18,22,23)
• InChIKey: FXZKCIYNGDEKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.687596
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6477542
• LogD (pH = 7.4): 3.647722
• Log P: 3.647929
• Molar Refractivity: 95.1945 cm^3
• Polarizability: 37.484783 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.14
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 6