2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]morpholin-3-yl}-N-(2-fluorophenyl)acetamide

• ChemBase ID: 360161
• Molecular Formular: C20H27FN4O2
• Molecular Mass: 374.4523832
• Monoisotopic Mass: 374.21180434
• SMILES: c1(c(n(nc1C)CC)C)CN1C(CC(=O)Nc2c(F)cccc2)COCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCOCC1CC(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C20H27FN4O2/c1-4-25-15(3)17(14(2)23-25)12-24-9-10-27-13-16(24)11-20(26)22-19-8-6-5-7-18(19)21/h5-8,16H,4,9-13H2,1-3H3,(H,22,26)
• InChIKey: GSUCYGJJUSASJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]morpholin-3-yl}-N-(2-fluorophenyl)acetamide
• IUPAC Traditional name: 2-{4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]morpholin-3-yl}-N-(2-fluorophenyl)acetamide
• Synonyms: 2-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-morpholinyl}-N-(2-fluorophenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.928357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99917716
• LogD (pH = 7.4): 2.094645
• Log P: 2.1635087
• Molar Refractivity: 116.0163 cm^3
• Polarizability: 39.111286 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -3.22
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6