8-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}quinoline

• ChemBase ID: 368378
• Molecular Formular: C22H26N4
• Molecular Mass: 346.46864
• Monoisotopic Mass: 346.21574685
• SMILES: n1(ncc(c1)C1=CCN(Cc2c3ncccc3ccc2)CC1)C(C)(C)C
• Canonical SMILES: CC(n1ncc(c1)C1=CCN(CC1)Cc1cccc2c1nccc2)(C)C
• InChI: InChI=1S/C22H26N4/c1-22(2,3)26-16-20(14-24-26)17-9-12-25(13-10-17)15-19-7-4-6-18-8-5-11-23-21(18)19/h4-9,11,14,16H,10,12-13,15H2,1-3H3
• InChIKey: LSIIICQQFHITJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]methyl}quinoline
• IUPAC Traditional name: 8-{[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl}quinoline
• Synonyms: 8-{[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.83639383
• LogD (pH = 7.4): 2.587451
• Log P: 3.7143674
• Molar Refractivity: 118.7126 cm^3
• Polarizability: 42.399666 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.71
• LOG S: -3.89
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4