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

• ChemBase ID: 320393
• Molecular Formular: C17H24N4O4S
• Molecular Mass: 380.46186
• Monoisotopic Mass: 380.15182627
• SMILES: S(=O)(=O)(NCC(O)CC)c1cc(C(=O)NCc2c(n(nc2)C)C)ccc1
• Canonical SMILES: CCC(CNS(=O)(=O)c1cccc(c1)C(=O)NCc1cnn(c1C)C)O
• InChI: InChI=1S/C17H24N4O4S/c1-4-15(22)11-20-26(24,25)16-7-5-6-13(8-16)17(23)18-9-14-10-19-21(3)12(14)2/h5-8,10,15,20,22H,4,9,11H2,1-3H3,(H,18,23)
• InChIKey: OZIGYRVJOVCPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.875746
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.47790304
• LogD (pH = 7.4): 0.47687167
• Log P: 0.47815892
• Molar Refractivity: 110.9885 cm^3
• Polarizability: 38.25424 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.76
• LOG S: -2.62
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 7