2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide

• ChemBase ID: 499921
• Molecular Formular: C19H23F2N3O2
• Molecular Mass: 363.4016264
• Monoisotopic Mass: 363.17583343
• SMILES: n1(nc(cc1C)C(F)F)CC(=O)N(Cc1cc(OCC=C)ccc1)CC
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)Cn1nc(cc1C)C(F)F)CC
• InChI: InChI=1S/C19H23F2N3O2/c1-4-9-26-16-8-6-7-15(11-16)12-23(5-2)18(25)13-24-14(3)10-17(22-24)19(20)21/h4,6-8,10-11,19H,1,5,9,12-13H2,2-3H3
• InChIKey: YBLOEIUMCPEQJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-ethyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}acetamide
• Synonyms: N-[3-(allyloxy)benzyl]-2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-ethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.919951
• LogD (pH = 7.4): 2.9199636
• Log P: 2.9199638
• Molar Refractivity: 107.5287 cm^3
• Polarizability: 36.14358 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.18
• LOG S: -4.57
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8