N-[2-(1H-pyrazol-1-yl)ethyl]-4-sulfamoylbenzamide

• ChemBase ID: 357169
• Molecular Formular: C12H14N4O3S
• Molecular Mass: 294.32956
• Monoisotopic Mass: 294.07866133
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCn2nccc2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCn1cccn1
• InChI: InChI=1S/C12H14N4O3S/c13-20(18,19)11-4-2-10(3-5-11)12(17)14-7-9-16-8-1-6-15-16/h1-6,8H,7,9H2,(H,14,17)(H2,13,18,19)
• InChIKey: JXMYOKSQBKSNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-pyrazol-1-yl)ethyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[2-(pyrazol-1-yl)ethyl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.950596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1169725
• LogD (pH = 7.4): -0.11790904
• Log P: -0.116826124
• Molar Refractivity: 85.1834 cm^3
• Polarizability: 28.599722 Å^3
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.07
• LOG S: -2.81
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 5