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

• ChemBase ID: 858589
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cn(nc2)CCC)ccc1)N
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C14H18N4O3S/c1-2-6-18-10-11(9-17-18)8-16-14(19)12-4-3-5-13(7-12)22(15,20)21/h3-5,7,9-10H,2,6,8H2,1H3,(H,16,19)(H2,15,20,21)
• InChIKey: JCEHUQTYJXOGBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9360075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6851672
• LogD (pH = 7.4): 0.6841374
• Log P: 0.6852565
• Molar Refractivity: 94.9796 cm^3
• Polarizability: 32.177097 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: 0.74
• LOG S: -2.18
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 6