3-(2-hydroxyphenyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 721789
• Molecular Formular: C18H14F3N3O2
• Molecular Mass: 361.3178696
• Monoisotopic Mass: 361.10381136
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N[C@@H](C(F)(F)F)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N[C@@H](C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C18H14F3N3O2/c19-18(20,21)16(11-6-2-1-3-7-11)22-17(26)14-10-13(23-24-14)12-8-4-5-9-15(12)25/h1-10,16,25H,(H,22,26)(H,23,24)/t16-/m1/s1
• InChIKey: GJUUWEJFAUUCFH-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyphenyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(2-hydroxyphenyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(2-hydroxyphenyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.809626
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7403748
• LogD (pH = 7.4): 3.7241676
• Log P: 3.7405941
• Molar Refractivity: 90.076 cm^3
• Polarizability: 33.997746 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.65
• LOG S: -3.52
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 5