4-(cyclobutylsulfamoyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

• ChemBase ID: 635213
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S(=O)(=O)(NC1CCC1)c1ccc(C(=O)NCc2n[nH]c(c2)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CCC1)NCc1cc([nH]n1)C
• InChI: InChI=1S/C16H20N4O3S/c1-11-9-14(19-18-11)10-17-16(21)12-5-7-15(8-6-12)24(22,23)20-13-3-2-4-13/h5-9,13,20H,2-4,10H2,1H3,(H,17,21)(H,18,19)
• InChIKey: DQGDOTJNCZMYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclobutylsulfamoyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 4-(cyclobutylsulfamoyl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• Synonyms: 4-[(cyclobutylamino)sulfonyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.886925
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0969118
• LogD (pH = 7.4): 1.0958388
• Log P: 1.0970925
• Molar Refractivity: 91.8274 cm^3
• Polarizability: 35.127502 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: 1.64
• LOG S: -3.14
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5