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

• ChemBase ID: 684303
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(NCc1cn(nc1)C)c1ccc(C(=O)NCCCOC)cc1
• Canonical SMILES: COCCCNC(=O)c1ccc(cc1)S(=O)(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C16H22N4O4S/c1-20-12-13(10-18-20)11-19-25(22,23)15-6-4-14(5-7-15)16(21)17-8-3-9-24-2/h4-7,10,12,19H,3,8-9,11H2,1-2H3,(H,17,21)
• InChIKey: SVEIWEZXBOABIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.884395
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.042490855
• LogD (pH = 7.4): 0.041326456
• Log P: 0.042586416
• Molar Refractivity: 106.5126 cm^3
• Polarizability: 36.569355 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: 0.02
• LOG S: -3.2
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8