N-(propan-2-yl)-3-{[(1-propyl-1H-pyrazol-4-yl)methyl]sulfamoyl}benzamide

• ChemBase ID: 317077
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C)C)ccc1)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNS(=O)(=O)c1cccc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C17H24N4O3S/c1-4-8-21-12-14(10-18-21)11-19-25(23,24)16-7-5-6-15(9-16)17(22)20-13(2)3/h5-7,9-10,12-13,19H,4,8,11H2,1-3H3,(H,20,22)
• InChIKey: SYUKCUKAVBGHTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-3-{[(1-propyl-1H-pyrazol-4-yl)methyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-isopropyl-3-{[(1-propylpyrazol-4-yl)methyl]sulfamoyl}benzamide
• Synonyms: N-isopropyl-3-({[(1-propyl-1H-pyrazol-4-yl)methyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.869178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6822249
• LogD (pH = 7.4): 1.6810108
• Log P: 1.6823155
• Molar Refractivity: 109.0437 cm^3
• Polarizability: 37.67448 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: 1.68
• LOG S: -3.29
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7