3-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)sulfamoyl}-N-ethyl-N-methylbenzamide

• ChemBase ID: 838107
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC)C)ccc1)N(CCn1nc(cc1C)C)C
• Canonical SMILES: CCN(C(=O)c1cccc(c1)S(=O)(=O)N(CCn1nc(cc1C)C)C)C
• InChI: InChI=1S/C18H26N4O3S/c1-6-20(4)18(23)16-8-7-9-17(13-16)26(24,25)21(5)10-11-22-15(3)12-14(2)19-22/h7-9,12-13H,6,10-11H2,1-5H3
• InChIKey: QLGBLOVSYFWYJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)sulfamoyl}-N-ethyl-N-methylbenzamide
• IUPAC Traditional name: 3-{[2-(3,5-dimethylpyrazol-1-yl)ethyl](methyl)sulfamoyl}-N-ethyl-N-methylbenzamide
• Synonyms: 3-{[[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino]sulfonyl}-N-ethyl-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2389647
• LogD (pH = 7.4): 1.2419039
• Log P: 1.2419416
• Molar Refractivity: 114.3633 cm^3
• Polarizability: 39.436005 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.91
• LOG S: -3.59
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 6