1-(2-{1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)azepan-2-one

• ChemBase ID: 500417
• Molecular Formular: C17H19F3N4O
• Molecular Mass: 352.3541696
• Monoisotopic Mass: 352.15109591
• SMILES: n1(c(ncn1)CCN1C(=O)CCCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1CCCCCN1CCc1ncnn1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O/c18-17(19,20)13-5-7-14(8-6-13)24-15(21-12-22-24)9-11-23-10-3-1-2-4-16(23)25/h5-8,12H,1-4,9-11H2
• InChIKey: PJPSZNBPYSHQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)azepan-2-one
• IUPAC Traditional name: 1-(2-{2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}ethyl)azepan-2-one
• Synonyms: 1-(2-{1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}ethyl)azepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8449652
• LogD (pH = 7.4): 2.8450034
• Log P: 2.8450038
• Molar Refractivity: 88.5051 cm^3
• Polarizability: 32.805405 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -4.31
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5