N-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)oxan-4-yl]acetamide

• ChemBase ID: 661824
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(c(n(nc1C)c1ccccc1)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C(C)(C)C
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)C(C)(C)C)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-14-21(15(2)25(24-14)18-10-8-7-9-11-18)19-12-17(23-16(3)26)13-20(27-19)22(4,5)6/h7-11,17,19-20H,12-13H2,1-6H3,(H,23,26)/t17-,19-,20+/m0/s1
• InChIKey: AZRMWXJJVTTWFK-YSIASYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-tert-butyl-6-(3,5-dimethyl-1-phenylpyrazol-4-yl)oxan-4-yl]acetamide
• Synonyms: N-[(2R*,4R*,6S*)-2-tert-butyl-6-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)tetrahydro-2H-pyran-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.796343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0369594
• LogD (pH = 7.4): 3.0376265
• Log P: 3.037635
• Molar Refractivity: 108.0363 cm^3
• Polarizability: 42.357887 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -3.99
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4