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

• ChemBase ID: 633667
• Molecular Formular: C12H13F4N3O4
• Molecular Mass: 339.2429328
• Monoisotopic Mass: 339.08421879
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)COCC(C(F)F)(F)F)C(=O)O
• Canonical SMILES: FC(C(COCC(=O)N1CCc2c(C1C(=O)O)nc[nH]2)(F)F)F
• InChI: InChI=1S/C12H13F4N3O4/c13-11(14)12(15,16)4-23-3-7(20)19-2-1-6-8(18-5-17-6)9(19)10(21)22/h5,9,11H,1-4H2,(H,17,18)(H,21,22)
• InChIKey: GTHSXIQEBIDHDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3025467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5535736
• LogD (pH = 7.4): -2.8043497
• Log P: -1.4713669
• Molar Refractivity: 66.2639 cm^3
• Polarizability: 25.096771 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.09
• LOG S: -2.91
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 6