{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyridin-2-yl}methanol

• ChemBase ID: 865544
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: n1(nc(cc1C)C)c1cc(c2cc(ncc2)CO)ccc1
• Canonical SMILES: OCc1nccc(c1)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C17H17N3O/c1-12-8-13(2)20(19-12)17-5-3-4-14(10-17)15-6-7-18-16(9-15)11-21/h3-10,21H,11H2,1-2H3
• InChIKey: GABABCFRNZAAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyridin-2-yl}methanol
• IUPAC Traditional name: {4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]pyridin-2-yl}methanol
• Synonyms: {4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]pyridin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.167579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.078288
• LogD (pH = 7.4): 2.1329265
• Log P: 2.1336708
• Molar Refractivity: 83.4339 cm^3
• Polarizability: 33.492996 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.15
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3