1-(2-fluoro-4-methanesulfonylphenyl)-4-(1H-1,2,3-triazole-5-carbonyl)piperazine

• ChemBase ID: 533380
• Molecular Formular: C14H16FN5O3S
• Molecular Mass: 353.3719432
• Monoisotopic Mass: 353.09578862
• SMILES: S(=O)(=O)(c1cc(c(N2CCN(C(=O)c3[nH]nnc3)CC2)cc1)F)C
• Canonical SMILES: Fc1cc(ccc1N1CCN(CC1)C(=O)c1cnn[nH]1)S(=O)(=O)C
• InChI: InChI=1S/C14H16FN5O3S/c1-24(22,23)10-2-3-13(11(15)8-10)19-4-6-20(7-5-19)14(21)12-9-16-18-17-12/h2-3,8-9H,4-7H2,1H3,(H,16,17,18)
• InChIKey: WXUCBKJWCGDDMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-methanesulfonylphenyl)-4-(1H-1,2,3-triazole-5-carbonyl)piperazine
• IUPAC Traditional name: 1-(2-fluoro-4-methanesulfonylphenyl)-4-(3H-1,2,3-triazole-4-carbonyl)piperazine
• Synonyms: 1-[2-fluoro-4-(methylsulfonyl)phenyl]-4-(1H-1,2,3-triazol-5-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1301565
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.25315595
• LogD (pH = 7.4): -1.2938815
• Log P: -0.16420221
• Molar Refractivity: 87.6203 cm^3
• Polarizability: 32.32904 Å^3
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.02
• LOG S: -2.21
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3