N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 401203
• Molecular Formular: C18H22F3N3O2
• Molecular Mass: 369.3813896
• Monoisotopic Mass: 369.16641162
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC(c1ccc(cc1)C(F)(F)F)O)C)C
• InChI: InChI=1S/C18H22F3N3O2/c1-11(2)8-14-9-15(24(3)23-14)17(26)22-10-16(25)12-4-6-13(7-5-12)18(19,20)21/h4-7,9,11,16,25H,8,10H2,1-3H3,(H,22,26)
• InChIKey: HJZSWCVQWFCVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.901186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9308162
• LogD (pH = 7.4): 2.9309025
• Log P: 2.9309037
• Molar Refractivity: 103.7308 cm^3
• Polarizability: 34.042133 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.22
• LOG S: -3.79
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7