3-{3-[1-(2-methoxyethyl)-1H-pyrazol-3-yl]phenyl}pyridine

• ChemBase ID: 648374
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: n1c(ccn1CCOC)c1cc(c2cnccc2)ccc1
• Canonical SMILES: COCCn1ccc(n1)c1cccc(c1)c1cccnc1
• InChI: InChI=1S/C17H17N3O/c1-21-11-10-20-9-7-17(19-20)15-5-2-4-14(12-15)16-6-3-8-18-13-16/h2-9,12-13H,10-11H2,1H3
• InChIKey: BERQFIQSPVQCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7574382
• LogD (pH = 7.4): 2.815946
• Log P: 2.8167589
• Molar Refractivity: 93.7484 cm^3
• Polarizability: 34.37293 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -3.52
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5