2-butyl-1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-2,5-dihydro-1H-pyrrole

• ChemBase ID: 338680
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: c1(C(=O)N2C(C=CC2)CCCC)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C22H23N3O/c1-2-3-10-19-11-7-14-25(19)22(26)18-12-13-21-23-20(16-24(21)15-18)17-8-5-4-6-9-17/h4-9,11-13,15-16,19H,2-3,10,14H2,1H3
• InChIKey: CRLMMSNKSJHYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 2-butyl-1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-2,5-dihydropyrrole
• Synonyms: 6-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-phenylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 106.0668 cm^3
• Polarizability: 40.880177 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.088146
• LogD (pH = 7.4): 4.271576
• Log P: 4.274543

供应商提供(Chembridge)

• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 3.77
• LOG S: -4.94