2-fluoro-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-sulfamoylbenzamide

• ChemBase ID: 326037
• Molecular Formular: C12H14FN5O3S
• Molecular Mass: 327.3346632
• Monoisotopic Mass: 327.08013855
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCc2ncnn2C)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCCc1ncnn1C
• InChI: InChI=1S/C12H14FN5O3S/c1-18-11(16-7-17-18)4-5-15-12(19)9-6-8(22(14,20)21)2-3-10(9)13/h2-3,6-7H,4-5H2,1H3,(H,15,19)(H2,14,20,21)
• InChIKey: IHTKRAZBTUJNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4278491
• LogD (pH = 7.4): -0.43041682
• Log P: -0.4277124
• Molar Refractivity: 89.1239 cm^3
• Polarizability: 29.305819 Å^3
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.99
• LOG S: -2.05
• Polar Surface Area: 119.97 Å^2
• Rotatable Bonds: 5