N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 433781
• Molecular Formular: C15H20F3N5O
• Molecular Mass: 343.3474096
• Monoisotopic Mass: 343.16199495
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C15H20F3N5O/c1-14(2,3)12(8-23-6-5-19-9-23)20-13(24)10-7-11(15(16,17)18)21-22(10)4/h5-7,9,12H,8H2,1-4H3,(H,20,24)
• InChIKey: ODTNQXPMOPSBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7166731
• LogD (pH = 7.4): 2.1810443
• Log P: 2.24812
• Molar Refractivity: 94.1687 cm^3
• Polarizability: 30.421562 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -3.0
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 6