1-ethyl-3-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 694489
• Molecular Formular: C12H18F3N3O
• Molecular Mass: 277.2860296
• Monoisotopic Mass: 277.14019687
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCC(F)(F)F
• Canonical SMILES: CCn1nc(cc1C(=O)NCC(F)(F)F)CC(C)C
• InChI: InChI=1S/C12H18F3N3O/c1-4-18-10(6-9(17-18)5-8(2)3)11(19)16-7-12(13,14)15/h6,8H,4-5,7H2,1-3H3,(H,16,19)
• InChIKey: FGRVMRHCHCVNGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-5-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
• Synonyms: 1-ethyl-3-isobutyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.300719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.27074
• LogD (pH = 7.4): 2.2708201
• Log P: 2.2708213
• Molar Refractivity: 77.3807 cm^3
• Polarizability: 23.960033 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: 2.31
• LOG S: -3.19
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6