1-benzoyl-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 653180
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: N1(C(=O)c2ccccc2)C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1ccccc1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H22N4O2/c1-16-23-13-15-25(16)19-11-9-18(10-12-19)24-21(27)20-8-5-14-26(20)22(28)17-6-3-2-4-7-17/h2-4,6-7,9-13,15,20H,5,8,14H2,1H3,(H,24,27)
• InChIKey: UPMDCHLUQUFARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-benzoyl-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-benzoyl-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7353216
• LogD (pH = 7.4): 2.5532913
• Log P: 2.6875064
• Molar Refractivity: 118.9671 cm^3
• Polarizability: 41.27708 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -5.62
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4