N-[(2S,4R,6R)-2-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide

• ChemBase ID: 841141
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: c1([C@H]2O[C@H](C[C@H](C2)NC(=O)C)c2ccccc2)c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)c1ccccc1)c1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C22H22FN3O2/c1-14(27)25-18-11-20(15-5-3-2-4-6-15)28-21(12-18)19-13-24-26-22(19)16-7-9-17(23)10-8-16/h2-10,13,18,20-21H,11-12H2,1H3,(H,24,26)(H,25,27)/t18-,20-,21+/m1/s1
• InChIKey: WBQNAWYHDFGQMB-NRSPTQNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyloxan-4-yl]acetamide
• Synonyms: N-{(2S*,4R*,6R*)-2-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-6-phenyltetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.290998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2029154
• LogD (pH = 7.4): 3.2030146
• Log P: 3.2030158
• Molar Refractivity: 105.0717 cm^3
• Polarizability: 41.376957 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.75
• LOG S: -3.46
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4