2-[1-(2,4-difluorophenyl)-5-[2-(pyridin-4-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 580009
• Molecular Formular: C17H15F2N5O
• Molecular Mass: 343.3307064
• Monoisotopic Mass: 343.12446657
• SMILES: n1(c(nc(n1)CC(=O)N)CCc1ccncc1)c1c(cc(cc1)F)F
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCc1ccncc1)c1ccc(cc1F)F
• InChI: InChI=1S/C17H15F2N5O/c18-12-2-3-14(13(19)9-12)24-17(22-16(23-24)10-15(20)25)4-1-11-5-7-21-8-6-11/h2-3,5-9H,1,4,10H2,(H2,20,25)
• InChIKey: AWJGNCDCZLSBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,4-difluorophenyl)-5-[2-(pyridin-4-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC Traditional name: 2-[1-(2,4-difluorophenyl)-5-[2-(pyridin-4-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
• Synonyms: 2-[1-(2,4-difluorophenyl)-5-(2-pyridin-4-ylethyl)-1H-1,2,4-triazol-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.319751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0839336
• LogD (pH = 7.4): 2.3661392
• Log P: 2.3718119
• Molar Refractivity: 88.424 cm^3
• Polarizability: 33.036552 Å^3
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -1.56
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 6