1-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]azetidin-3-ol

• ChemBase ID: 538140
• Molecular Formular: C17H15ClN4O2
• Molecular Mass: 342.7796
• Monoisotopic Mass: 342.08835342
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CC(C1)O)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: OC1CN(C1)C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C17H15ClN4O2/c1-21-15(12-4-2-3-5-13(12)18)20-14-6-10(7-19-16(14)21)17(24)22-8-11(23)9-22/h2-7,11,23H,8-9H2,1H3
• InChIKey: WXGAANOQCNTHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]azetidin-3-ol
• IUPAC Traditional name: 1-[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridine-6-carbonyl]azetidin-3-ol
• Synonyms: 1-{[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridin-6-yl]carbonyl}azetidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.754611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7578595
• LogD (pH = 7.4): 1.7579165
• Log P: 1.7579172
• Molar Refractivity: 100.4326 cm^3
• Polarizability: 35.26179 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -2.33
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2