2-{4-[1-(2-phenylethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase ID: 619686
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(cn(nc1)CCO)C1=CCN(CC1)CCc1ccccc1
• Canonical SMILES: OCCn1ncc(c1)C1=CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C18H23N3O/c22-13-12-21-15-18(14-19-21)17-7-10-20(11-8-17)9-6-16-4-2-1-3-5-16/h1-5,7,14-15,22H,6,8-13H2
• InChIKey: ZUGHADWJMBFESX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(2-phenylethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl}ethanol
• Synonyms: 2-{4-[1-(2-phenylethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.398737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.89774233
• LogD (pH = 7.4): 0.8181195
• Log P: 2.1013124
• Molar Refractivity: 102.033 cm^3
• Polarizability: 34.407684 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -2.1
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 6