3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide

• ChemBase ID: 654507
• Molecular Formular: C10H14F3N3O
• Molecular Mass: 249.2328696
• Monoisotopic Mass: 249.10889674
• SMILES: n1[nH]c(c(c1CCC(=O)NCC(F)(F)F)C)C
• Canonical SMILES: O=C(NCC(F)(F)F)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C10H14F3N3O/c1-6-7(2)15-16-8(6)3-4-9(17)14-5-10(11,12)13/h3-5H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: LQLWVNROWMGSHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
• Synonyms: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.691105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3182114
• LogD (pH = 7.4): 1.3165094
• Log P: 1.3184751
• Molar Refractivity: 57.5901 cm^3
• Polarizability: 20.554502 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.39
• LOG S: -2.21
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5