2-(1-benzothiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 356289
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: c12nc(c3sc4c(c3)cccc4)[nH]c2CCNC1C(=O)O
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1cc2c(s1)cccc2
• InChI: InChI=1S/C15H13N3O2S/c19-15(20)13-12-9(5-6-16-13)17-14(18-12)11-7-8-3-1-2-4-10(8)21-11/h1-4,7,13,16H,5-6H2,(H,17,18)(H,19,20)
• InChIKey: UZVBLSFDVWLZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(1-benzothiophen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 2-(1-benzothien-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.126177
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.00844965
• LogD (pH = 7.4): -0.57411975
• Log P: -0.03344316
• Molar Refractivity: 89.242 cm^3
• Polarizability: 32.177803 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.29
• LOG S: -5.41
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2