N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5-phenyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 844301
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1n[nH]c(c1)c1ccccc1)C
• Canonical SMILES: O=C(c1cc([nH]n1)c1ccccc1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O4S/c1-25(22,23)20-7-8-24-13(11-20)10-17-16(21)15-9-14(18-19-15)12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: HPIMAYZUPKBEAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5-phenyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5-phenyl-1H-pyrazole-3-carboxamide
• Synonyms: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-5-phenyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.068636
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.11344883
• LogD (pH = 7.4): -0.12232087
• Log P: -0.11333273
• Molar Refractivity: 92.9982 cm^3
• Polarizability: 37.276917 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.4
• LOG S: -2.83
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4