(2S)-1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-3-phenylpropan-1-one

• ChemBase ID: 319725
• Molecular Formular: C21H20ClN3O2
• Molecular Mass: 381.8554
• Monoisotopic Mass: 381.12440458
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)[C@H](Cc1ccccc1)O)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)[C@H](Cc1ccccc1)O
• InChI: InChI=1S/C21H20ClN3O2/c22-16-8-6-15(7-9-16)20-23-17-10-11-25(13-18(17)24-20)21(27)19(26)12-14-4-2-1-3-5-14/h1-9,19,26H,10-13H2,(H,23,24)/t19-/m0/s1
• InChIKey: NQGMEUKQJDVHMW-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-3-phenylpropan-1-one
• IUPAC Traditional name: (2S)-1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-3-phenylpropan-1-one
• Synonyms: (2S)-1-[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-1-oxo-3-phenylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.717531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6370108
• LogD (pH = 7.4): 2.8683665
• Log P: 2.8723845
• Molar Refractivity: 115.3235 cm^3
• Polarizability: 41.007423 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.12
• LOG S: -4.65
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4