2-(2-phenylethyl)-4-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine

• ChemBase ID: 596833
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(OCC1)CCc1ccccc1
• Canonical SMILES: Cn1nc(c(c1C)S(=O)(=O)N1CCOC(C1)CCc1ccccc1)C
• InChI: InChI=1S/C18H25N3O3S/c1-14-18(15(2)20(3)19-14)25(22,23)21-11-12-24-17(13-21)10-9-16-7-5-4-6-8-16/h4-8,17H,9-13H2,1-3H3
• InChIKey: OAUWUVJEKZGYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-4-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine
• IUPAC Traditional name: 2-(2-phenylethyl)-4-(trimethylpyrazol-4-ylsulfonyl)morpholine
• Synonyms: 2-(2-phenylethyl)-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.084257
• LogD (pH = 7.4): 2.0843883
• Log P: 2.08439
• Molar Refractivity: 109.3672 cm^3
• Polarizability: 38.256046 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.79
• LOG S: -3.81
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4