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

• ChemBase ID: 843588
• Molecular Formular: C12H13N5O4
• Molecular Mass: 291.26272
• Monoisotopic Mass: 291.09675392
• SMILES: N1(C(=O)Cc2nonc2C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)Cc1nonc1C
• InChI: InChI=1S/C12H13N5O4/c1-6-7(16-21-15-6)3-11(18)17-4-9-8(13-5-14-9)2-10(17)12(19)20/h5,10H,2-4H2,1H3,(H,13,14)(H,19,20)
• InChIKey: AOUKVZLZJOZVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5124245
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9023998
• LogD (pH = 7.4): -4.126925
• Log P: -2.824473
• Molar Refractivity: 69.7439 cm^3
• Polarizability: 25.90835 Å^3
• Polar Surface Area: 125.21 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: -1.54
• LOG S: -1.32
• Polar Surface Area: 125.21 Å^2
• Rotatable Bonds: 3