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

• ChemBase ID: 842024
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)Cc1c2c(oc1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C19H19N3O4/c1-2-11-3-4-17-13(5-11)12(9-26-17)6-18(23)22-8-15-14(20-10-21-15)7-16(22)19(24)25/h3-5,9-10,16H,2,6-8H2,1H3,(H,20,21)(H,24,25)
• InChIKey: HWDLORYGIFMIIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9428322
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1509618
• LogD (pH = 7.4): -1.080419
• Log P: 0.23397435
• Molar Refractivity: 93.6371 cm^3
• Polarizability: 36.765934 Å^3
• Polar Surface Area: 99.43 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: 1.92
• LOG S: -3.42
• Polar Surface Area: 99.43 Å^2
• Rotatable Bonds: 4