2-[1-(3-methylpyridin-2-yl)-1H-pyrazol-4-yl]ethan-1-ol

• ChemBase ID: 548247
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(ncc(c1)CCO)c1ncccc1C
• Canonical SMILES: OCCc1cnn(c1)c1ncccc1C
• InChI: InChI=1S/C11H13N3O/c1-9-3-2-5-12-11(9)14-8-10(4-6-15)7-13-14/h2-3,5,7-8,15H,4,6H2,1H3
• InChIKey: WTLGKABJPIKHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylpyridin-2-yl)-1H-pyrazol-4-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-methylpyridin-2-yl)pyrazol-4-yl]ethanol
• Synonyms: 2-[1-(3-methylpyridin-2-yl)-1H-pyrazol-4-yl]ethanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.729823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4701211
• LogD (pH = 7.4): 1.4705764
• Log P: 1.4705822
• Molar Refractivity: 59.1884 cm^3
• Polarizability: 21.826157 Å^3
• Polar Surface Area: 50.94 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -1.51
• Polar Surface Area: 50.94 Å^2