N-{3-chloro-4-[(propan-2-yl)carbamoyl]phenyl}-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 604161
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: C(=O)(N1C(C=CC1)CC)Nc1cc(c(C(=O)NC(C)C)cc1)Cl
• Canonical SMILES: CCC1C=CCN1C(=O)Nc1ccc(c(c1)Cl)C(=O)NC(C)C
• InChI: InChI=1S/C17H22ClN3O2/c1-4-13-6-5-9-21(13)17(23)20-12-7-8-14(15(18)10-12)16(22)19-11(2)3/h5-8,10-11,13H,4,9H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: FYZAEYYYEMBVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-chloro-4-[(propan-2-yl)carbamoyl]phenyl}-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: N-[3-chloro-4-(isopropylcarbamoyl)phenyl]-2-ethyl-2,5-dihydropyrrole-1-carboxamide
• Synonyms: N-{3-chloro-4-[(isopropylamino)carbonyl]phenyl}-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5285635
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0712948
• LogD (pH = 7.4): 3.071292
• Log P: 3.071295
• Molar Refractivity: 94.6308 cm^3
• Polarizability: 34.843422 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.74
• LOG S: -3.99
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4