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

• ChemBase ID: 497429
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1noc(c1)C1CC1
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1noc(c1)C1CC1
• InChI: InChI=1S/C14H16N4O3/c19-14(20)12-4-10-11(16-7-15-10)6-18(12)5-9-3-13(21-17-9)8-1-2-8/h3,7-8,12H,1-2,4-6H2,(H,15,16)(H,19,20)
• InChIKey: LEJUMRIXCLOBPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9997926
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2380124
• LogD (pH = 7.4): -2.4579895
• Log P: -1.1602869
• Molar Refractivity: 74.0362 cm^3
• Polarizability: 28.03914 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.42
• LOG S: -3.01
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4