N-[(1r,4r)-4-hydroxycyclohexyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 566481
• Molecular Formular: C11H14F3N3O2
• Molecular Mass: 277.2429696
• Monoisotopic Mass: 277.10381136
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N3O2/c12-11(13,14)9-5-8(16-17-9)10(19)15-6-1-3-7(18)4-2-6/h5-7,18H,1-4H2,(H,15,19)(H,16,17)/t6-,7-
• InChIKey: SLLBPXQSDLQUCM-LJGSYFOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1r,4r)-4-hydroxycyclohexyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(1r,4r)-4-hydroxycyclohexyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.36551
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9474208
• LogD (pH = 7.4): 0.9045023
• Log P: 0.9479981
• Molar Refractivity: 61.8834 cm^3
• Polarizability: 22.33411 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.24
• LOG S: -2.74
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 3