5-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 544294
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: N1(C(=O)c2cc(OCC(=C)C)ccc2)C(Cc2c(C1)[nH]cn2)C(=O)O
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1Cc2[nH]cnc2CC1C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-11(2)9-25-13-5-3-4-12(6-13)17(22)21-8-15-14(19-10-20-15)7-16(21)18(23)24/h3-6,10,16H,1,7-9H2,2H3,(H,19,20)(H,23,24)
• InChIKey: HWMAKPLEUVEIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.202356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.019187326
• LogD (pH = 7.4): -1.0966017
• Log P: 0.074833475
• Molar Refractivity: 90.8443 cm^3
• Polarizability: 34.559235 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.61
• LOG S: -3.07
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 5