1-(but-2-yn-1-yl)-4-{1-[(3-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridine

• ChemBase ID: 853052
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: c1(cn(nc1)Cc1cc(OC)ccc1)C1=CCN(CC1)CC#CC
• Canonical SMILES: CC#CCN1CCC(=CC1)c1cnn(c1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H23N3O/c1-3-4-10-22-11-8-18(9-12-22)19-14-21-23(16-19)15-17-6-5-7-20(13-17)24-2/h5-8,13-14,16H,9-12,15H2,1-2H3
• InChIKey: FUFVBQGIPPDTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(but-2-yn-1-yl)-4-{1-[(3-methoxyphenyl)methyl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-(but-2-yn-1-yl)-4-{1-[(3-methoxyphenyl)methyl]pyrazol-4-yl}-3,6-dihydro-2H-pyridine
• Synonyms: 1-but-2-yn-1-yl-4-[1-(3-methoxybenzyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4865925
• LogD (pH = 7.4): 3.0937722
• Log P: 3.409595
• Molar Refractivity: 110.5299 cm^3
• Polarizability: 37.1293 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -2.81
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6