N-cyclobutyl-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase ID: 727494
• Molecular Formular: C15H18N4O3S
• Molecular Mass: 334.39342
• Monoisotopic Mass: 334.10996146
• SMILES: S(=O)(=O)(NCc1n[nH]cc1)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1n[nH]cc1)NC1CCC1
• InChI: InChI=1S/C15H18N4O3S/c20-15(18-12-4-2-5-12)11-3-1-6-14(9-11)23(21,22)17-10-13-7-8-16-19-13/h1,3,6-9,12,17H,2,4-5,10H2,(H,16,19)(H,18,20)
• InChIKey: OYJSDGUPNFHGGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclobutyl-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-cyclobutyl-3-[(1H-pyrazol-3-ylmethyl)sulfamoyl]benzamide
• Synonyms: N-cyclobutyl-3-{[(1H-pyrazol-3-ylmethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86429
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8974575
• LogD (pH = 7.4): 0.896212
• Log P: 0.8975312
• Molar Refractivity: 86.6777 cm^3
• Polarizability: 33.37144 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.82
• LOG S: -2.34
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5