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

• ChemBase ID: 837634
• Molecular Formular: C15H19N5O4S
• Molecular Mass: 365.40746
• Monoisotopic Mass: 365.11577511
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1nnn(c1)c1ccccc1)C
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H19N5O4S/c1-25(22,23)19-7-8-24-13(10-19)9-16-15(21)14-11-20(18-17-14)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,21)
• InChIKey: VKVICEYITQNVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6053
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.27980092
• LogD (pH = 7.4): -0.27982453
• Log P: -0.27980053
• Molar Refractivity: 91.0158 cm^3
• Polarizability: 35.790348 Å^3
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.29
• LOG S: -2.93
• Polar Surface Area: 106.42 Å^2
• Rotatable Bonds: 4