1-benzyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 790888
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cn(nc1)Cc1ccccc1)C
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-26(23,24)21-7-8-25-16(13-21)10-18-17(22)15-9-19-20(12-15)11-14-5-3-2-4-6-14/h2-6,9,12,16H,7-8,10-11,13H2,1H3,(H,18,22)
• InChIKey: YEGDGPFHDBJMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.377984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2182721
• LogD (pH = 7.4): -0.21826091
• Log P: -0.21826036
• Molar Refractivity: 108.1851 cm^3
• Polarizability: 37.73146 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.1
• LOG S: -3.35
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5