1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 831050
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(n(ccn1)C)CN1C(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1nccn1C)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H26N4O/c1-17-6-3-7-18(14-17)19-8-4-9-20(15-19)25-23(28)21-10-5-12-27(21)16-22-24-11-13-26(22)2/h3-4,6-9,11,13-15,21H,5,10,12,16H2,1-2H3,(H,25,28)
• InChIKey: MRGQVHWNICZBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(1-methylimidazol-2-yl)methyl]-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: N-(3'-methyl-3-biphenylyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.234099
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9122658
• LogD (pH = 7.4): 3.746355
• Log P: 3.7837007
• Molar Refractivity: 113.6048 cm^3
• Polarizability: 44.294876 Å^3
• Polar Surface Area: 50.16 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: 3.8
• LOG S: -4.79
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5