1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 561923
• Molecular Formular: C20H25FN4O2
• Molecular Mass: 372.4365032
• Monoisotopic Mass: 372.19615428
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)N1C[C@@H](O[C@@H](C1)C)C)c1c(F)cccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C20H25FN4O2/c1-13-9-25(10-14(2)27-13)19(26)12-24-8-7-18-16(11-24)20(23-22-18)15-5-3-4-6-17(15)21/h3-6,13-14H,7-12H2,1-2H3,(H,22,23)/t13-,14+
• InChIKey: IGZJUSTWLLLGLV-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• Synonyms: 5-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-3-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.069652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8530916
• LogD (pH = 7.4): 1.8114434
• Log P: 1.8588347
• Molar Refractivity: 102.1785 cm^3
• Polarizability: 39.888866 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -4.74
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 3