2-[4-(1-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N,N-dimethylacetamide

• ChemBase ID: 405404
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c1(cn(nc1)CCCC)C1=CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: CCCCn1ncc(c1)C1=CCN(CC1)CC(=O)N(C)C
• InChI: InChI=1S/C16H26N4O/c1-4-5-8-20-12-15(11-17-20)14-6-9-19(10-7-14)13-16(21)18(2)3/h6,11-12H,4-5,7-10,13H2,1-3H3
• InChIKey: NYVYGIKTHNKSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[4-(1-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide
• Synonyms: 2-[4-(1-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 1.97
• LOG S: -3.0

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.21703728
• LogD (pH = 7.4): 1.0950984
• Log P: 1.2205719
• Molar Refractivity: 97.9469 cm^3
• Polarizability: 32.83251 Å^3
• Polar Surface Area: 41.37 Å^2