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

• ChemBase ID: 852577
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(cn(nc1)Cc1ccccc1)C1=CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: O=C(N(C)C)CN1CCC(=CC1)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-21(2)19(24)15-22-10-8-17(9-11-22)18-12-20-23(14-18)13-16-6-4-3-5-7-16/h3-8,12,14H,9-11,13,15H2,1-2H3
• InChIKey: UPJVCLKBUVLSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1859827
• LogD (pH = 7.4): 1.4963127
• Log P: 1.621146
• Molar Refractivity: 108.6859 cm^3
• Polarizability: 36.907127 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -3.5
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5