N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(1H-pyrazol-4-yl)benzamide

• ChemBase ID: 527940
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cc(c2c[nH]nc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)c1c[nH]nc1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O4S/c1-25(22,23)20-5-6-24-15(11-20)10-17-16(21)13-4-2-3-12(7-13)14-8-18-19-9-14/h2-4,7-9,15H,5-6,10-11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: UGTXUQZJFJINHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.408444
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41926715
• LogD (pH = 7.4): -0.41918525
• Log P: -0.41918418
• Molar Refractivity: 93.4927 cm^3
• Polarizability: 37.27331 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: 0.18
• LOG S: -3.32
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4