2-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase ID: 447756
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: c1(C(=O)N2C(CC(=O)N3CCSCC3)COCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCOCC1CC(=O)N1CCSCC1
• InChI: InChI=1S/C18H28N4O3S/c1-3-4-22-14(2)16(12-19-22)18(24)21-5-8-25-13-15(21)11-17(23)20-6-9-26-10-7-20/h12,15H,3-11,13H2,1-2H3
• InChIKey: KSJYKAPGRPQQKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-(5-methyl-1-propylpyrazole-4-carbonyl)morpholin-3-yl]-1-(thiomorpholin-4-yl)ethanone
• Synonyms: 4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.33577698
• LogD (pH = 7.4): 0.33582038
• Log P: 0.3358209
• Molar Refractivity: 114.7599 cm^3
• Polarizability: 39.157486 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.17
• LOG S: -3.14
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5