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

• ChemBase ID: 478686
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)Cc1onc(c1)C)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H17ClN4O2/c1-11-8-14(25-22-11)9-17(24)23-7-6-15-16(10-23)21-18(20-15)12-2-4-13(19)5-3-12/h2-5,8H,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: AYZANBACKQXHJT-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-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• Synonyms: 2-(4-chlorophenyl)-5-[(3-methylisoxazol-5-yl)acetyl]-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): 1.4794083
• LogD (pH = 7.4): 1.7107811
• Log P: 1.7147983
• Molar Refractivity: 105.1413 cm^3
• Polarizability: 36.317837 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.26
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3