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

• ChemBase ID: 452339
• Molecular Formular: C15H14ClN3O4
• Molecular Mass: 335.74236
• Monoisotopic Mass: 335.06728362
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCc2c(C1C(=O)O)nc[nH]2)Cl
• InChI: InChI=1S/C15H14ClN3O4/c1-23-11-3-2-8(16)6-9(11)14(20)19-5-4-10-12(18-7-17-10)13(19)15(21)22/h2-3,6-7,13H,4-5H2,1H3,(H,17,18)(H,21,22)
• InChIKey: QXTVNLREWCIYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8772073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.26440218
• LogD (pH = 7.4): -1.512512
• Log P: -0.12906086
• Molar Refractivity: 82.5206 cm^3
• Polarizability: 31.25184 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.24
• LOG S: -3.16
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 3