1-{6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridin-2-yl}ethan-1-ol

• ChemBase ID: 603585
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: c1(c(n2nccc2)cc(cc1)C)c1nc(C(O)C)ccc1
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1cccc(n1)C(O)C
• InChI: InChI=1S/C17H17N3O/c1-12-7-8-14(17(11-12)20-10-4-9-18-20)16-6-3-5-15(19-16)13(2)21/h3-11,13,21H,1-2H3
• InChIKey: DTSZSAQVIGNTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridin-2-yl}ethan-1-ol
• IUPAC Traditional name: 1-{6-[4-methyl-2-(pyrazol-1-yl)phenyl]pyridin-2-yl}ethanol
• Synonyms: 1-{6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyridin-2-yl}ethanol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.2639053
• LogD (pH = 7.4): 3.270688
• Log P: 3.2707753
• Molar Refractivity: 82.8558 cm^3
• Polarizability: 33.58547 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.087293
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.35
• LOG S: -3.25
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3