N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 819479
• Molecular Formular: C17H19F4N3O
• Molecular Mass: 357.3458728
• Monoisotopic Mass: 357.14642512
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1c(C(F)(F)F)ccc(c1)F)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C17H19F4N3O/c1-10-14(11(2)24(3)23-10)5-7-16(25)22-9-12-8-13(18)4-6-15(12)17(19,20)21/h4,6,8H,5,7,9H2,1-3H3,(H,22,25)
• InChIKey: NWCIHKWEGJNHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-[5-fluoro-2-(trifluoromethyl)benzyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.244859
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.973591
• LogD (pH = 7.4): 2.976079
• Log P: 2.9761114
• Molar Refractivity: 98.1328 cm^3
• Polarizability: 31.463354 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.47
• LOG S: -3.92
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6