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

• ChemBase ID: 588852
• Molecular Formular: C11H13N5O3
• Molecular Mass: 263.25262
• Monoisotopic Mass: 263.1018393
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1nonc1C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1nonc1C
• InChI: InChI=1S/C11H13N5O3/c1-6-8(15-19-14-6)3-16-4-9-7(12-5-13-9)2-10(16)11(17)18/h5,10H,2-4H2,1H3,(H,12,13)(H,17,18)
• InChIKey: COIAXTYKJXSUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1032399
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6841927
• LogD (pH = 7.4): -3.7470143
• Log P: -2.701463
• Molar Refractivity: 65.2132 cm^3
• Polarizability: 24.289066 Å^3
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.34
• LOG S: -3.36
• Polar Surface Area: 108.14 Å^2
• Rotatable Bonds: 3