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

• ChemBase ID: 504601
• Molecular Formular: C20H26FN3O2
• Molecular Mass: 359.4377432
• Monoisotopic Mass: 359.20090531
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C20H26FN3O2/c1-12(2)8-17-9-16(23-13(3)25)10-19(26-17)18-11-22-24-20(18)14-4-6-15(21)7-5-14/h4-7,11-12,16-17,19H,8-10H2,1-3H3,(H,22,24)(H,23,25)/t16-,17+,19+/m1/s1
• InChIKey: IYNMGAJHDXAMEH-AOIWGVFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302423
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0893605
• LogD (pH = 7.4): 3.0894594
• Log P: 3.0894608
• Molar Refractivity: 98.8813 cm^3
• Polarizability: 39.15506 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.17
• LOG S: -3.68
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5