1-phenyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 479726
• Molecular Formular: C16H12F3N5O
• Molecular Mass: 347.2945896
• Monoisotopic Mass: 347.09939469
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H12F3N5O/c17-16(18,19)14(12-8-4-5-9-20-12)21-15(25)13-10-24(23-22-13)11-6-2-1-3-7-11/h1-10,14H,(H,21,25)
• InChIKey: ZGDASCRYAIDGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-phenyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-phenyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.8852437
• LogD (pH = 7.4): 2.872834
• Log P: 2.8936803
• Molar Refractivity: 83.5087 cm^3
• Polarizability: 31.04364 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.655407
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.31
• LOG S: -2.4
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4