3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase ID: 741108
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N1C(C=CC1)CC)c1cc(C(=O)NCc2cn(nc2)C)ccc1
• Canonical SMILES: CCC1C=CCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C18H22N4O3S/c1-3-16-7-5-9-22(16)26(24,25)17-8-4-6-15(10-17)18(23)19-11-14-12-20-21(2)13-14/h4-8,10,12-13,16H,3,9,11H2,1-2H3,(H,19,23)
• InChIKey: CDONNOSUXDGIIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-(2-ethyl-2,5-dihydropyrrol-1-ylsulfonyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• Synonyms: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)sulfonyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.875542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5479857
• LogD (pH = 7.4): 1.5480653
• Log P: 1.5480664
• Molar Refractivity: 112.7928 cm^3
• Polarizability: 38.544136 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.46
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5