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

• ChemBase ID: 849142
• Molecular Formular: C15H13ClFN3O4
• Molecular Mass: 353.7328232
• Monoisotopic Mass: 353.05786181
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)COc1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H13ClFN3O4/c16-9-5-8(1-2-10(9)17)24-6-12(21)20-4-3-11-13(19-7-18-11)14(20)15(22)23/h1-2,5,7,14H,3-4,6H2,(H,18,19)(H,22,23)
• InChIKey: RCPHWJKHKDBBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7784986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30357203
• LogD (pH = 7.4): -1.5511862
• Log P: -0.17161645
• Molar Refractivity: 81.5654 cm^3
• Polarizability: 31.280039 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -2.56
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 4