1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 335284
• Molecular Formular: C10H7F2N3O2
• Molecular Mass: 239.1782864
• Monoisotopic Mass: 239.05063292
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)O
• Canonical SMILES: Fc1cccc(c1Cn1nnc(c1)C(=O)O)F
• InChI: InChI=1S/C10H7F2N3O2/c11-7-2-1-3-8(12)6(7)4-15-5-9(10(16)17)13-14-15/h1-3,5H,4H2,(H,16,17)
• InChIKey: OPJHWTKDQYKYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0239382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36735365
• LogD (pH = 7.4): -1.3981652
• Log P: 2.0735402
• Molar Refractivity: 65.248 cm^3
• Polarizability: 19.602186 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -1.98
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3