(2S)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 565888
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@H]1NCCC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C21H23N5O/c1-14-7-9-15(10-8-14)19-20(16-5-2-3-11-22-16)26-18(25-19)13-24-21(27)17-6-4-12-23-17/h2-3,5,7-11,17,23H,4,6,12-13H2,1H3,(H,24,27)(H,25,26)/t17-/m0/s1
• InChIKey: PKDZWOOBBXGMGL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.105635
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9531525
• LogD (pH = 7.4): -0.06864379
• Log P: 2.0352998
• Molar Refractivity: 103.9678 cm^3
• Polarizability: 43.023746 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.44
• LOG S: -3.92
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5