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

• ChemBase ID: 495931
• Molecular Formular: C16H15FN4O4S
• Molecular Mass: 378.3781032
• Monoisotopic Mass: 378.0798042
• SMILES: n1(c(nc(n1)c1occc1)C1COCC1)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Fc1ccc(cc1n1nc(nc1C1COCC1)c1ccco1)S(=O)(=O)N
• InChI: InChI=1S/C16H15FN4O4S/c17-12-4-3-11(26(18,22)23)8-13(12)21-16(10-5-7-24-9-10)19-15(20-21)14-2-1-6-25-14/h1-4,6,8,10H,5,7,9H2,(H2,18,22,23)
• InChIKey: INZSDUVLUHPAJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.748326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7909462
• LogD (pH = 7.4): 1.7891968
• Log P: 1.7909722
• Molar Refractivity: 102.2065 cm^3
• Polarizability: 35.989048 Å^3
• Polar Surface Area: 113.24 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: 1.01
• LOG S: -2.82
• Polar Surface Area: 113.24 Å^2
• Rotatable Bonds: 4