4-{4-[3-(1-methoxyethyl)phenyl]-1H-pyrazol-5-yl}pyridine

• ChemBase ID: 402441
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: c1(c([nH]nc1)c1ccncc1)c1cc(C(OC)C)ccc1
• Canonical SMILES: COC(c1cccc(c1)c1cn[nH]c1c1ccncc1)C
• InChI: InChI=1S/C17H17N3O/c1-12(21-2)14-4-3-5-15(10-14)16-11-19-20-17(16)13-6-8-18-9-7-13/h3-12H,1-2H3,(H,19,20)
• InChIKey: GPDNPOAJRZXLBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(1-methoxyethyl)phenyl]-1H-pyrazol-5-yl}pyridine
• IUPAC Traditional name: 4-{4-[3-(1-methoxyethyl)phenyl]-2H-pyrazol-3-yl}pyridine
• Synonyms: 4-{4-[3-(1-methoxyethyl)phenyl]-1H-pyrazol-5-yl}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.683056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4989402
• LogD (pH = 7.4): 2.5656207
• Log P: 2.566561
• Molar Refractivity: 83.7243 cm^3
• Polarizability: 34.448746 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -3.3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4