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

• ChemBase ID: 608093
• Molecular Formular: C13H13ClN4O4
• Molecular Mass: 324.71972
• Monoisotopic Mass: 324.0625326
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCc1cc(no1)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C13H13ClN4O4/c14-9-5-7(22-17-9)1-2-10(19)18-4-3-8-11(16-6-15-8)12(18)13(20)21/h5-6,12H,1-4H2,(H,15,16)(H,20,21)
• InChIKey: SOHDQGMCPIXHKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2228885
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3195276
• LogD (pH = 7.4): -2.569573
• Log P: -1.2377875
• Molar Refractivity: 77.2446 cm^3
• Polarizability: 28.819883 Å^3
• Polar Surface Area: 112.32 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: -0.95
• LOG S: -2.06
• Polar Surface Area: 112.32 Å^2
• Rotatable Bonds: 4