3-(4H-1,2,4-triazol-4-yl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]benzamide

• ChemBase ID: 320125
• Molecular Formular: C15H11F3N4O2
• Molecular Mass: 336.2686496
• Monoisotopic Mass: 336.08341027
• SMILES: C(NC(=O)c1cc(n2cnnc2)ccc1)(C(F)(F)F)c1occc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C15H11F3N4O2/c16-15(17,18)13(12-5-2-6-24-12)21-14(23)10-3-1-4-11(7-10)22-8-19-20-9-22/h1-9,13H,(H,21,23)
• InChIKey: NYWIHAWLYWLBCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4H-1,2,4-triazol-4-yl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]benzamide
• IUPAC Traditional name: 3-(1,2,4-triazol-4-yl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]benzamide
• Synonyms: 3-(4H-1,2,4-triazol-4-yl)-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.75133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6495067
• LogD (pH = 7.4): 1.6331347
• Log P: 1.6498581
• Molar Refractivity: 90.3215 cm^3
• Polarizability: 28.901764 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -3.77
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5