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

• ChemBase ID: 562884
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)c1c(n2nccc2)cccc1)N
• Canonical SMILES: O=C(c1ccccc1n1cccn1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H18N4O3S/c19-26(24,25)15-8-6-14(7-9-15)10-12-20-18(23)16-4-1-2-5-17(16)22-13-3-11-21-22/h1-9,11,13H,10,12H2,(H,20,23)(H2,19,24,25)
• InChIKey: YJXVAGNHXOOKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7524822
• LogD (pH = 7.4): 1.7519683
• Log P: 1.7525458
• Molar Refractivity: 99.9203 cm^3
• Polarizability: 38.79718 Å^3
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -3.01
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 6