2-(4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}morpholin-3-yl)-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase ID: 383966
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: C(=O)(CC1N(Cc2cc(n3nccc3)ccc2)CCOC1)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)CC1COCCN1Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H26N4O2S/c25-20(22-8-11-27-12-9-22)14-19-16-26-10-7-23(19)15-17-3-1-4-18(13-17)24-6-2-5-21-24/h1-6,13,19H,7-12,14-16H2
• InChIKey: AZPQXVWNAIOUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}morpholin-3-yl)-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-{[3-(pyrazol-1-yl)phenyl]methyl}morpholin-3-yl)-1-(thiomorpholin-4-yl)ethanone
• Synonyms: 3-[2-oxo-2-(4-thiomorpholinyl)ethyl]-4-[3-(1H-pyrazol-1-yl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.11895376
• LogD (pH = 7.4): 1.3556063
• Log P: 1.558292
• Molar Refractivity: 109.4668 cm^3
• Polarizability: 42.68955 Å^3
• Polar Surface Area: 50.6 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: 1.17
• LOG S: -3.02
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5