3-(1H-pyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

• ChemBase ID: 738167
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)c1cc(c2c[nH]nc2)ccc1)N
• Canonical SMILES: O=C(c1cccc(c1)c1cn[nH]c1)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H18N4O3S/c19-26(24,25)17-6-4-13(5-7-17)8-9-20-18(23)15-3-1-2-14(10-15)16-11-21-22-12-16/h1-7,10-12H,8-9H2,(H,20,23)(H,21,22)(H2,19,24,25)
• InChIKey: QPDZVLKGNNZASJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
• IUPAC Traditional name: 3-(1H-pyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-(1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223785
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6180464
• LogD (pH = 7.4): 1.6175587
• Log P: 1.6181366
• Molar Refractivity: 100.3822 cm^3
• Polarizability: 39.46198 Å^3
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.04
• LOG S: -2.79
• Polar Surface Area: 117.94 Å^2
• Rotatable Bonds: 6