(2S)-1-benzyl-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidine

• ChemBase ID: 414162
• Molecular Formular: C24H26N4O
• Molecular Mass: 386.48944
• Monoisotopic Mass: 386.21066147
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)[C@H]1N(Cc3ccccc3)CCC1)C2
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1ccccc1)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c29-24(22-12-7-14-27(22)16-18-8-3-1-4-9-18)28-15-13-20-21(17-28)26-23(25-20)19-10-5-2-6-11-19/h1-6,8-11,22H,7,12-17H2,(H,25,26)/t22-/m0/s1
• InChIKey: QCQXIYAFNDVXGH-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-benzyl-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidine
• IUPAC Traditional name: (2S)-1-benzyl-2-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}pyrrolidine
• Synonyms: 5-(1-benzyl-L-prolyl)-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.740123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5115599
• LogD (pH = 7.4): 2.4162555
• Log P: 3.0942225
• Molar Refractivity: 125.0315 cm^3
• Polarizability: 44.87501 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.55
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4