2-(2-chlorophenyl)-N-(3-hydroxypropyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 383346
• Molecular Formular: C17H17ClN4O2
• Molecular Mass: 344.79548
• Monoisotopic Mass: 344.10400348
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCCO)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: OCCCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C17H17ClN4O2/c1-22-15(12-5-2-3-6-13(12)18)21-14-9-11(10-20-16(14)22)17(24)19-7-4-8-23/h2-3,5-6,9-10,23H,4,7-8H2,1H3,(H,19,24)
• InChIKey: QDBOHHXRSMACMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-N-(3-hydroxypropyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-(2-chlorophenyl)-N-(3-hydroxypropyl)-3-methylimidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-(2-chlorophenyl)-N-(3-hydroxypropyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.40405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7059009
• LogD (pH = 7.4): 1.7059579
• Log P: 1.7059587
• Molar Refractivity: 102.7001 cm^3
• Polarizability: 35.98456 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.34
• LOG S: -3.33
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5