3-[1-butyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 461281
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: n1c(c2cc(S(=O)(=O)N)ccc2OC)n(nc1c1occc1)CCCC
• Canonical SMILES: CCCCn1nc(nc1c1cc(ccc1OC)S(=O)(=O)N)c1ccco1
• InChI: InChI=1S/C17H20N4O4S/c1-3-4-9-21-17(19-16(20-21)15-6-5-10-25-15)13-11-12(26(18,22)23)7-8-14(13)24-2/h5-8,10-11H,3-4,9H2,1-2H3,(H2,18,22,23)
• InChIKey: QPKMURAUKCSVFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-butyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-[2-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-4-methoxybenzenesulfonamide
• Synonyms: 3-[1-butyl-3-(2-furyl)-1H-1,2,4-triazol-5-yl]-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.88
• LOG S: -4.4
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1

JChem

• Molar Refractivity: 129.5338 cm^3
• Polarizability: 38.786774 Å^3
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.303182
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8729537
• LogD (pH = 7.4): 2.8724651
• Log P: 2.8729608