1-(but-2-yn-1-yl)-4-(1-phenyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 431724
• Molecular Formular: C18H19N3
• Molecular Mass: 277.36356
• Monoisotopic Mass: 277.15789762
• SMILES: n1(ncc(c1)C1=CCN(CC1)CC#CC)c1ccccc1
• Canonical SMILES: CC#CCN1CCC(=CC1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H19N3/c1-2-3-11-20-12-9-16(10-13-20)17-14-19-21(15-17)18-7-5-4-6-8-18/h4-9,14-15H,10-13H2,1H3
• InChIKey: BILGGSSVDZXVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(but-2-yn-1-yl)-4-(1-phenyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-(but-2-yn-1-yl)-4-(1-phenylpyrazol-4-yl)-3,6-dihydro-2H-pyridine
• Synonyms: 1-but-2-yn-1-yl-4-(1-phenyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5987694
• LogD (pH = 7.4): 3.1960657
• Log P: 3.5007517
• Molar Refractivity: 88.9124 cm^3
• Polarizability: 33.57908 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.87
• LOG S: -3.52
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4