N-cyclopropyl-2-{4-[2-(trifluoromethoxy)phenyl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase ID: 663535
• Molecular Formular: C14H13F3N4O2
• Molecular Mass: 326.2738296
• Monoisotopic Mass: 326.09906034
• SMILES: c1(nnn(c1)CC(=O)NC1CC1)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(Cn1nnc(c1)c1ccccc1OC(F)(F)F)NC1CC1
• InChI: InChI=1S/C14H13F3N4O2/c15-14(16,17)23-12-4-2-1-3-10(12)11-7-21(20-19-11)8-13(22)18-9-5-6-9/h1-4,7,9H,5-6,8H2,(H,18,22)
• InChIKey: RGGZCVZJDXCUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{4-[2-(trifluoromethoxy)phenyl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC Traditional name: N-cyclopropyl-2-{4-[2-(trifluoromethoxy)phenyl]-1,2,3-triazol-1-yl}acetamide
• Synonyms: N-cyclopropyl-2-{4-[2-(trifluoromethoxy)phenyl]-1H-1,2,3-triazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.360126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.844698
• LogD (pH = 7.4): 2.8446982
• Log P: 2.8446987
• Molar Refractivity: 81.1676 cm^3
• Polarizability: 28.76018 Å^3
• Polar Surface Area: 69.04 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: 1.31
• LOG S: -2.7
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 5