1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 478696
• Molecular Formular: C17H19F3N4O2
• Molecular Mass: 368.3535696
• Monoisotopic Mass: 368.14601053
• SMILES: c1(c(=O)n(CC(=O)N2CC(n3nc(cc3C)C)CC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-11-8-12(2)24(21-11)13-5-7-22(9-13)15(25)10-23-6-3-4-14(16(23)26)17(18,19)20/h3-4,6,8,13H,5,7,9-10H2,1-2H3
• InChIKey: KJWOFNJRVYBTLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.27486
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6248542
• LogD (pH = 7.4): 0.6275877
• Log P: 0.62762266
• Molar Refractivity: 101.232 cm^3
• Polarizability: 32.63636 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.7
• LOG S: -3.34
• Polar Surface Area: 60.13 Å^2
• Rotatable Bonds: 4