3-[2-(pyridin-2-yl)-1H-imidazol-1-yl]propan-1-ol

• ChemBase ID: 417068
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(n(ccn1)CCCO)c1ncccc1
• Canonical SMILES: OCCCn1ccnc1c1ccccn1
• InChI: InChI=1S/C11H13N3O/c15-9-3-7-14-8-6-13-11(14)10-4-1-2-5-12-10/h1-2,4-6,8,15H,3,7,9H2
• InChIKey: ICMNMWNPTKPYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyridin-2-yl)-1H-imidazol-1-yl]propan-1-ol
• IUPAC Traditional name: 3-[2-(pyridin-2-yl)imidazol-1-yl]propan-1-ol
• Synonyms: 3-(2-pyridin-2-yl-1H-imidazol-1-yl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6392163
• LogD (pH = 7.4): 0.64123195
• Log P: 0.64125776
• Molar Refractivity: 67.6399 cm^3
• Polarizability: 22.579906 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.01
• LOG S: -0.69
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4