2-(1-benzothiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase ID: 856457
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: c1(nc2C(C(=O)O)NCCc2[nH]1)c1csc2c1cccc2
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1csc2c1cccc2
• InChI: InChI=1S/C15H13N3O2S/c19-15(20)13-12-10(5-6-16-13)17-14(18-12)9-7-21-11-4-2-1-3-8(9)11/h1-4,7,13,16H,5-6H2,(H,17,18)(H,19,20)
• InChIKey: ACDXKCQKXZDQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(1-benzothiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 2-(1-benzothien-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2367902
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.016103216
• LogD (pH = 7.4): -0.51551795
• Log P: 0.006208644
• Molar Refractivity: 89.4579 cm^3
• Polarizability: 32.17021 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: 2.36
• LOG S: -5.47
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2