3-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol

• ChemBase ID: 702224
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: c12C(c3c(cc(cc3)O)Cl)NCCc2[nH]cn1
• Canonical SMILES: Oc1ccc(c(c1)Cl)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C12H12ClN3O/c13-9-5-7(17)1-2-8(9)11-12-10(3-4-14-11)15-6-16-12/h1-2,5-6,11,14,17H,3-4H2,(H,15,16)
• InChIKey: BZADJEZAGGDANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• IUPAC Traditional name: 3-chloro-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• Synonyms: 3-chloro-4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.754809
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.27135673
• LogD (pH = 7.4): 1.3287705
• Log P: 1.4626935
• Molar Refractivity: 66.1797 cm^3
• Polarizability: 25.463472 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.09
• LOG S: -0.37
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 1