N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-sulfamoylbenzamide

• ChemBase ID: 564613
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCn2nc(cc2)C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCCn1ccc(n1)C
• InChI: InChI=1S/C13H16N4O3S/c1-10-6-8-17(16-10)9-7-15-13(18)11-2-4-12(5-3-11)21(14,19)20/h2-6,8H,7,9H2,1H3,(H,15,18)(H2,14,19,20)
• InChIKey: ASTCFNPQTDYQHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[2-(3-methylpyrazol-1-yl)ethyl]-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.950596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.013474355
• LogD (pH = 7.4): 0.013449492
• Log P: 0.014544045
• Molar Refractivity: 89.7749 cm^3
• Polarizability: 30.351522 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: 0.2
• LOG S: -3.34
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 5