N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-[(2-hydroxyethyl)sulfamoyl]benzamide

• ChemBase ID: 708036
• Molecular Formular: C15H20N4O4S
• Molecular Mass: 352.4087
• Monoisotopic Mass: 352.12052614
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2n(nc(c2)C)C)cc1)NCCO
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C15H20N4O4S/c1-11-9-13(19(2)18-11)10-16-15(21)12-3-5-14(6-4-12)24(22,23)17-7-8-20/h3-6,9,17,20H,7-8,10H2,1-2H3,(H,16,21)
• InChIKey: OUMGOQWIAHEEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-[(2-hydroxyethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-[(2-hydroxyethyl)sulfamoyl]benzamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-4-{[(2-hydroxyethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.890102
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6099921
• LogD (pH = 7.4): -0.6103818
• Log P: -0.60912853
• Molar Refractivity: 101.365 cm^3
• Polarizability: 34.595577 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.07
• LOG S: -3.02
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 6