3-{[2-(1-methyl-1H-pyrazol-5-yl)ethyl]sulfamoyl}-N-(2-methylpropyl)benzamide

• ChemBase ID: 415058
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(C)C)ccc1)NCCc1n(ncc1)C
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)S(=O)(=O)NCCc1ccnn1C)C
• InChI: InChI=1S/C17H24N4O3S/c1-13(2)12-18-17(22)14-5-4-6-16(11-14)25(23,24)20-10-8-15-7-9-19-21(15)3/h4-7,9,11,13,20H,8,10,12H2,1-3H3,(H,18,22)
• InChIKey: RAIUNSUAPCFVPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1-methyl-1H-pyrazol-5-yl)ethyl]sulfamoyl}-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: N-(2-methylpropyl)-3-{[2-(2-methylpyrazol-3-yl)ethyl]sulfamoyl}benzamide
• Synonyms: N-isobutyl-3-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.883089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2537316
• LogD (pH = 7.4): 1.252602
• Log P: 1.2538662
• Molar Refractivity: 109.0908 cm^3
• Polarizability: 37.67693 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: 1.57
• LOG S: -3.2
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7