N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-{4-[2-(thiophen-3-yl)acetyl]morpholin-3-yl}acetamide

• ChemBase ID: 721114
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: N1(C(=O)Cc2cscc2)C(CC(=O)NCc2cn(nc2)CC)COCC1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)CC1COCCN1C(=O)Cc1cscc1
• InChI: InChI=1S/C18H24N4O3S/c1-2-21-11-15(10-20-21)9-19-17(23)8-16-12-25-5-4-22(16)18(24)7-14-3-6-26-13-14/h3,6,10-11,13,16H,2,4-5,7-9,12H2,1H3,(H,19,23)
• InChIKey: PCQAUMWSKFYFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-{4-[2-(thiophen-3-yl)acetyl]morpholin-3-yl}acetamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-2-{4-[2-(thiophen-3-yl)acetyl]morpholin-3-yl}acetamide
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[4-(3-thienylacetyl)-3-morpholinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.222961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.51390725
• LogD (pH = 7.4): 0.5139819
• Log P: 0.51398283
• Molar Refractivity: 110.5992 cm^3
• Polarizability: 37.99979 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.26
• LOG S: -3.48
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7