4-(cyclopropylsulfamoyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 850004
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(NC1CC1)c1ccc(C(=O)NCc2cn(nc2)CCC)cc1
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)c1ccc(cc1)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C17H22N4O3S/c1-2-9-21-12-13(11-19-21)10-18-17(22)14-3-7-16(8-4-14)25(23,24)20-15-5-6-15/h3-4,7-8,11-12,15,20H,2,5-6,9-10H2,1H3,(H,18,22)
• InChIKey: FEXMXZHARSHLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylsulfamoyl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 4-(cyclopropylsulfamoyl)-N-[(1-propylpyrazol-4-yl)methyl]benzamide
• Synonyms: 4-[(cyclopropylamino)sulfonyl]-N-[(1-propyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.887387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3744061
• LogD (pH = 7.4): 1.3732458
• Log P: 1.374497
• Molar Refractivity: 107.0875 cm^3
• Polarizability: 36.957222 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -3.15
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7