2,5-dimethyl-1-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrrole-3-carboxamide

• ChemBase ID: 428939
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)NCCS(=O)(=O)N1CCCC1
• Canonical SMILES: O=C(c1cc(n(c1C)c1ccccc1)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H25N3O3S/c1-15-14-18(16(2)22(15)17-8-4-3-5-9-17)19(23)20-10-13-26(24,25)21-11-6-7-12-21/h3-5,8-9,14H,6-7,10-13H2,1-2H3,(H,20,23)
• InChIKey: YDZSUCCTMBSFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: 2,5-dimethyl-1-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrrole-3-carboxamide
• Synonyms: 2,5-dimethyl-1-phenyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.178385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7067677
• LogD (pH = 7.4): 1.7067678
• Log P: 1.7067678
• Molar Refractivity: 113.641 cm^3
• Polarizability: 40.305225 Å^3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.5
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5