1-{2-[3-(furan-2-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}azepan-2-one

• ChemBase ID: 562476
• Molecular Formular: C16H19F3N4O2
• Molecular Mass: 356.3428696
• Monoisotopic Mass: 356.14601053
• SMILES: c1(nc(n(n1)CC(F)(F)F)CCN1C(=O)CCCCC1)c1occc1
• Canonical SMILES: O=C1CCCCCN1CCc1nc(nn1CC(F)(F)F)c1ccco1
• InChI: InChI=1S/C16H19F3N4O2/c17-16(18,19)11-23-13(20-15(21-23)12-5-4-10-25-12)7-9-22-8-3-1-2-6-14(22)24/h4-5,10H,1-3,6-9,11H2
• InChIKey: QIJCNKINKKCFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6550527
• LogD (pH = 7.4): 2.6550548
• Log P: 2.6550548
• Molar Refractivity: 106.3252 cm^3
• Polarizability: 31.613987 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.75
• LOG S: -4.15
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 6