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

• ChemBase ID: 344863
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: n1(ncc(c1)CCO)c1cc(c(cc1)OC)C
• Canonical SMILES: OCCc1cnn(c1)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C13H16N2O2/c1-10-7-12(3-4-13(10)17-2)15-9-11(5-6-16)8-14-15/h3-4,7-9,16H,5-6H2,1-2H3
• InChIKey: OIELSKAUOUZXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.733407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9360802
• LogD (pH = 7.4): 1.9361253
• Log P: 1.9361259
• Molar Refractivity: 67.495 cm^3
• Polarizability: 25.906387 Å^3
• Polar Surface Area: 47.28 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: 1.9
• LOG S: -2.52
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4