N-ethyl-1-methyl-3-(propan-2-yl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 407338
• Molecular Formular: C12H18F3N3O
• Molecular Mass: 277.2860296
• Monoisotopic Mass: 277.14019687
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(CC(F)(F)F)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1C)C(C)C)CC(F)(F)F
• InChI: InChI=1S/C12H18F3N3O/c1-5-18(7-12(13,14)15)11(19)10-6-9(8(2)3)16-17(10)4/h6,8H,5,7H2,1-4H3
• InChIKey: LPYHZZNTSNRMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-methyl-3-(propan-2-yl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-5-isopropyl-2-methyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
• Synonyms: N-ethyl-3-isopropyl-1-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3058228
• LogD (pH = 7.4): 2.305895
• Log P: 2.3058958
• Molar Refractivity: 77.7023 cm^3
• Polarizability: 23.959856 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.36
• LOG S: -2.38
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5