5-[2-(3-hydroxypropyl)-1H-1,3-benzodiazol-1-yl]pyridin-2-ol

• ChemBase ID: 668931
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: c1(n(c2c(n1)cccc2)c1cnc(cc1)O)CCCO
• Canonical SMILES: OCCCc1nc2c(n1c1ccc(nc1)O)cccc2
• InChI: InChI=1S/C15H15N3O2/c19-9-3-6-14-17-12-4-1-2-5-13(12)18(14)11-7-8-15(20)16-10-11/h1-2,4-5,7-8,10,19H,3,6,9H2,(H,16,20)
• InChIKey: SDBLXNXNTZOVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3-hydroxypropyl)-1H-1,3-benzodiazol-1-yl]pyridin-2-ol
• IUPAC Traditional name: 5-[2-(3-hydroxypropyl)-1,3-benzodiazol-1-yl]pyridin-2-ol
• Synonyms: 5-[2-(3-hydroxypropyl)-1H-benzimidazol-1-yl]pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.739876
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6758138
• LogD (pH = 7.4): 2.0381727
• Log P: 2.0458488
• Molar Refractivity: 85.6969 cm^3
• Polarizability: 30.702925 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -2.68
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4