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

• ChemBase ID: 442421
• Molecular Formular: C17H17N5O3S
• Molecular Mass: 371.41358
• Monoisotopic Mass: 371.10521043
• SMILES: n1c(n(nc1c1ccncc1)c1ccc(S(=O)(=O)N)cc1)C1COCC1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)n1nc(nc1C1COCC1)c1ccncc1
• InChI: InChI=1S/C17H17N5O3S/c18-26(23,24)15-3-1-14(2-4-15)22-17(13-7-10-25-11-13)20-16(21-22)12-5-8-19-9-6-12/h1-6,8-9,13H,7,10-11H2,(H2,18,23,24)
• InChIKey: FIVZBYMHKNNMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.680338
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3534821
• LogD (pH = 7.4): 1.3544158
• Log P: 1.3546383
• Molar Refractivity: 107.4423 cm^3
• Polarizability: 38.43905 Å^3
• Polar Surface Area: 112.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.64
• LOG S: -2.45
• Polar Surface Area: 112.99 Å^2
• Rotatable Bonds: 4