2-(2,5-dioxoimidazolidin-1-yl)-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}acetamide

• ChemBase ID: 746246
• Molecular Formular: C14H18F3N5O3
• Molecular Mass: 361.3196296
• Monoisotopic Mass: 361.13617412
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)CN1C(=O)NCC1=O)C)C(F)(F)F
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C14H18F3N5O3/c1-8(6-22-10(14(15,16)17)3-9(2)20-22)4-18-11(23)7-21-12(24)5-19-13(21)25/h3,8H,4-7H2,1-2H3,(H,18,23)(H,19,25)
• InChIKey: BUUJWYIWDJVNCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-1-yl)-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}acetamide
• IUPAC Traditional name: 2-(2,5-dioxoimidazolidin-1-yl)-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl}acetamide
• Synonyms: 2-(2,5-dioxo-1-imidazolidinyl)-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.907154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63409656
• LogD (pH = 7.4): -0.6337614
• Log P: -0.63374364
• Molar Refractivity: 91.4632 cm^3
• Polarizability: 29.846725 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.16
• LOG S: -3.01
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7