N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-4-sulfamoylbenzamide

• ChemBase ID: 616091
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(CCCc2c([nH]nc2C)C)C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H22N4O3S/c1-11-15(12(2)19-18-11)5-4-10-20(3)16(21)13-6-8-14(9-7-13)24(17,22)23/h6-9H,4-5,10H2,1-3H3,(H,18,19)(H2,17,22,23)
• InChIKey: KPUKVNGCIXVUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-4-sulfamoylbenzamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.945158
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9666287
• LogD (pH = 7.4): 0.9689491
• Log P: 0.97008747
• Molar Refractivity: 94.4849 cm^3
• Polarizability: 35.767628 Å^3
• Polar Surface Area: 109.15 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: 0.64
• LOG S: -2.3
• Polar Surface Area: 109.15 Å^2
• Rotatable Bonds: 6