1-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}ethan-1-ol

• ChemBase ID: 624607
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: c1(c([nH]nc1C)C)CCc1ccc(cc1)C(O)C
• Canonical SMILES: CC(c1ccc(cc1)CCc1c(C)n[nH]c1C)O
• InChI: InChI=1S/C15H20N2O/c1-10-15(11(2)17-16-10)9-6-13-4-7-14(8-5-13)12(3)18/h4-5,7-8,12,18H,6,9H2,1-3H3,(H,16,17)
• InChIKey: MWKYLBVZGBBQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}ethan-1-ol
• IUPAC Traditional name: 1-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}ethanol
• Synonyms: 1-{4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]phenyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.82179
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.790215
• LogD (pH = 7.4): 2.793902
• Log P: 2.7939494
• Molar Refractivity: 75.0595 cm^3
• Polarizability: 28.082108 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.88
• LOG S: -3.44
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4