2-[5-(1,1-dioxo-1λ6-thiolan-3-yl)-3-(4-fluorophenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 387744
• Molecular Formular: C15H16FN3O5S
• Molecular Mass: 369.3680432
• Monoisotopic Mass: 369.07946985
• SMILES: n1(c(nc(n1)COc1ccc(F)cc1)C1CS(=O)(=O)CC1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CCS(=O)(=O)C1)COc1ccc(cc1)F
• InChI: InChI=1S/C15H16FN3O5S/c16-11-1-3-12(4-2-11)24-8-13-17-15(19(18-13)7-14(20)21)10-5-6-25(22,23)9-10/h1-4,10H,5-9H2,(H,20,21)
• InChIKey: KHXHSZLILMYDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(4-fluorophenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-(4-fluorophenoxymethyl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: {5-(1,1-dioxidotetrahydro-3-thienyl)-3-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.936962
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.9394414
• LogD (pH = 7.4): -2.947003
• Log P: 0.5897641
• Molar Refractivity: 96.8139 cm^3
• Polarizability: 33.29357 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.09
• LOG S: -1.42
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 6