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

• ChemBase ID: 483038
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: n1(nc(c(c1C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1)C)C(C)(C)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1c(C)nn(c1C)C(C)(C)C
• InChI: InChI=1S/C23H33N3O2/c1-15-22(16(2)26(25-15)23(4,5)6)21-14-19(24-17(3)27)13-20(28-21)12-18-10-8-7-9-11-18/h7-11,19-21H,12-14H2,1-6H3,(H,24,27)/t19-,20+,21+/m1/s1
• InChIKey: JTUNAAUZTBPYNH-HKBOAZHASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.81739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8230743
• LogD (pH = 7.4): 2.824449
• Log P: 2.8244667
• Molar Refractivity: 123.6089 cm^3
• Polarizability: 43.36084 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -3.69
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5