N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(oxan-3-yl)sulfamoyl]benzamide

• ChemBase ID: 624293
• Molecular Formular: C18H24N4O4S
• Molecular Mass: 392.47256
• Monoisotopic Mass: 392.15182627
• SMILES: S(=O)(=O)(NC1COCCC1)c1cc(C(=O)NCc2cn(nc2)CC)ccc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)NC1CCCOC1
• InChI: InChI=1S/C18H24N4O4S/c1-2-22-12-14(11-20-22)10-19-18(23)15-5-3-7-17(9-15)27(24,25)21-16-6-4-8-26-13-16/h3,5,7,9,11-12,16,21H,2,4,6,8,10,13H2,1H3,(H,19,23)
• InChIKey: YPARUOLNPWRVDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(oxan-3-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-3-[(oxan-3-yl)sulfamoyl]benzamide
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-[(tetrahydro-2H-pyran-3-ylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866296
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.804907
• LogD (pH = 7.4): 0.8036858
• Log P: 0.8049992
• Molar Refractivity: 113.607 cm^3
• Polarizability: 39.515488 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.79
• LOG S: -2.74
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 6