5-{2-[(4-chlorophenyl)sulfanyl]acetyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 827667
• Molecular Formular: C15H14ClN3O3S
• Molecular Mass: 351.80796
• Monoisotopic Mass: 351.04444
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CSc1ccc(Cl)cc1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C15H14ClN3O3S/c16-9-1-3-10(4-2-9)23-7-12(20)19-6-5-11-13(18-8-17-11)14(19)15(21)22/h1-4,8,14H,5-7H2,(H,17,18)(H,21,22)
• InChIKey: FCSCJCDGBYEIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(4-chlorophenyl)sulfanyl]acetyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-{2-[(4-chlorophenyl)sulfanyl]acetyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-{[(4-chlorophenyl)thio]acetyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9925947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.034051303
• LogD (pH = 7.4): -1.2144594
• Log P: 0.17394014
• Molar Refractivity: 87.7923 cm^3
• Polarizability: 33.777905 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.72
• LOG S: -3.23
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 4