2,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-N-(propan-2-yl)-1H-pyrrole-3-carboxamide

• ChemBase ID: 854985
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1cc(n(c1C)c1ccccc1)C)Cc1nccn1C)C
• InChI: InChI=1S/C21H26N4O/c1-15(2)24(14-20-22-11-12-23(20)5)21(26)19-13-16(3)25(17(19)4)18-9-7-6-8-10-18/h6-13,15H,14H2,1-5H3
• InChIKey: AXHKHJITJUIMSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-N-(propan-2-yl)-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-isopropyl-2,5-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-1-phenylpyrrole-3-carboxamide
• Synonyms: N-isopropyl-2,5-dimethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-phenyl-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7596688
• LogD (pH = 7.4): 3.2904577
• Log P: 3.308108
• Molar Refractivity: 115.9401 cm^3
• Polarizability: 40.214317 Å^3
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.89
• LOG S: -4.22
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 5