2-[3,5-dimethyl-1-(pyridin-4-yl)-1H-pyrazol-4-yl]phenol

• ChemBase ID: 678745
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: n1(nc(c(c1C)c1c(O)cccc1)C)c1ccncc1
• Canonical SMILES: Cc1nn(c(c1c1ccccc1O)C)c1ccncc1
• InChI: InChI=1S/C16H15N3O/c1-11-16(14-5-3-4-6-15(14)20)12(2)19(18-11)13-7-9-17-10-8-13/h3-10,20H,1-2H3
• InChIKey: RMIBEWXKASEEKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-dimethyl-1-(pyridin-4-yl)-1H-pyrazol-4-yl]phenol
• IUPAC Traditional name: 2-[3,5-dimethyl-1-(pyridin-4-yl)pyrazol-4-yl]phenol
• Synonyms: 2-(3,5-dimethyl-1-pyridin-4-yl-1H-pyrazol-4-yl)phenol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.5525464
• LogD (pH = 7.4): 2.1075842
• Log P: 2.3493555
• Molar Refractivity: 79.1211 cm^3
• Polarizability: 31.64194 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.400666
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.2
• LOG S: -2.43
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1