3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide

• ChemBase ID: 422900
• Molecular Formular: C13H14F3N5O
• Molecular Mass: 313.2783696
• Monoisotopic Mass: 313.11504475
• SMILES: n1(c(nnc1)CCC(=O)NC(C(F)(F)F)c1cnccc1)C
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCc1nncn1C
• InChI: InChI=1S/C13H14F3N5O/c1-21-8-18-20-10(21)4-5-11(22)19-12(13(14,15)16)9-3-2-6-17-7-9/h2-3,6-8,12H,4-5H2,1H3,(H,19,22)
• InChIKey: JQKAICNZLQQJDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(4-methyl-1,2,4-triazol-3-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• Synonyms: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.935795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.057080083
• LogD (pH = 7.4): -0.007579073
• Log P: 0.0043251254
• Molar Refractivity: 73.7546 cm^3
• Polarizability: 26.583067 Å^3
• Polar Surface Area: 72.7 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: 0.0
• LOG S: -1.5
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6