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

• ChemBase ID: 421828
• Molecular Formular: C19H17ClN4O
• Molecular Mass: 352.81748
• Monoisotopic Mass: 352.10908886
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)Cc1cnccc1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)Cc1cccnc1
• InChI: InChI=1S/C19H17ClN4O/c20-15-5-3-14(4-6-15)19-22-16-7-9-24(12-17(16)23-19)18(25)10-13-2-1-8-21-11-13/h1-6,8,11H,7,9-10,12H2,(H,22,23)
• InChIKey: NNPJYDAEZFLOMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: 2-(4-chlorophenyl)-5-(pyridin-3-ylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.736883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.76479
• LogD (pH = 7.4): 2.076045
• Log P: 2.0812092
• Molar Refractivity: 107.0734 cm^3
• Polarizability: 37.645973 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.91
• LOG S: -2.1
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3