4-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-pyrazol-4-yl]-1-(but-2-yn-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 493748
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(cn(nc1)Cc1cc2c(OCO2)cc1)C1=CCN(CC1)CC#CC
• Canonical SMILES: CC#CCN1CCC(=CC1)c1cnn(c1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O2/c1-2-3-8-22-9-6-17(7-10-22)18-12-21-23(14-18)13-16-4-5-19-20(11-16)25-15-24-19/h4-6,11-12,14H,7-10,13,15H2,1H3
• InChIKey: ZHAFNTNKOWBHRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-pyrazol-4-yl]-1-(but-2-yn-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-[1-(2H-1,3-benzodioxol-5-ylmethyl)pyrazol-4-yl]-1-(but-2-yn-1-yl)-3,6-dihydro-2H-pyridine
• Synonyms: 4-[1-(1,3-benzodioxol-5-ylmethyl)-1H-pyrazol-4-yl]-1-but-2-yn-1-yl-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2674973
• LogD (pH = 7.4): 2.874677
• Log P: 3.1904998
• Molar Refractivity: 109.8336 cm^3
• Polarizability: 37.057785 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -2.86
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5