N-(3-methoxypropyl)-3-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}benzamide

• ChemBase ID: 728330
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCOC)ccc1)NCc1cn(nc1)C
• Canonical SMILES: COCCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C16H22N4O4S/c1-20-12-13(10-18-20)11-19-25(22,23)15-6-3-5-14(9-15)16(21)17-7-4-8-24-2/h3,5-6,9-10,12,19H,4,7-8,11H2,1-2H3,(H,17,21)
• InChIKey: CEKSUEODMRXSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-3-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(3-methoxypropyl)-3-{[(1-methylpyrazol-4-yl)methyl]sulfamoyl}benzamide
• Synonyms: N-(3-methoxypropyl)-3-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.869449
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.042490266
• LogD (pH = 7.4): 0.041282456
• Log P: 0.042586416
• Molar Refractivity: 106.5126 cm^3
• Polarizability: 36.568867 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.03
• LOG S: -3.16
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8