3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase ID: 855255
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCn2nccc2)ccc1)NCC1(COC1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1(C)COC1)NCCn1cccn1
• InChI: InChI=1S/C17H22N4O4S/c1-17(12-25-13-17)11-20-26(23,24)15-5-2-4-14(10-15)16(22)18-7-9-21-8-3-6-19-21/h2-6,8,10,20H,7,9,11-13H2,1H3,(H,18,22)
• InChIKey: WXOSQXMPISADAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-{[(3-methyloxetan-3-yl)methyl]sulfamoyl}-N-[2-(pyrazol-1-yl)ethyl]benzamide
• Synonyms: 3-({[(3-methyloxetan-3-yl)methyl]amino}sulfonyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.881936
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3291665
• LogD (pH = 7.4): 0.32804745
• Log P: 0.32931522
• Molar Refractivity: 108.2617 cm^3
• Polarizability: 37.765484 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.38
• LOG S: -2.28
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7