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

• ChemBase ID: 830769
• Molecular Formular: C14H14ClN3O3
• Molecular Mass: 307.73226
• Monoisotopic Mass: 307.072369
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1c1nc2c([nH]1)CCNC2C(=O)O)Cl
• InChI: InChI=1S/C14H14ClN3O3/c1-21-10-3-2-7(15)6-8(10)13-17-9-4-5-16-12(14(19)20)11(9)18-13/h2-3,6,12,16H,4-5H2,1H3,(H,17,18)(H,19,20)
• InChIKey: RJNJNIDQMYKJDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0695732
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8049389
• LogD (pH = 7.4): -0.8271666
• Log P: -0.7852488
• Molar Refractivity: 87.3858 cm^3
• Polarizability: 30.430943 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.82
• LOG S: -4.21
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 3