3-[4-(1-ethyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(2-ethylphenyl)propanamide

• ChemBase ID: 670903
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(cn(nc1)CC)C1=CCN(CCC(=O)Nc2c(CC)cccc2)CC1
• Canonical SMILES: CCn1ncc(c1)C1=CCN(CC1)CCC(=O)Nc1ccccc1CC
• InChI: InChI=1S/C21H28N4O/c1-3-17-7-5-6-8-20(17)23-21(26)11-14-24-12-9-18(10-13-24)19-15-22-25(4-2)16-19/h5-9,15-16H,3-4,10-14H2,1-2H3,(H,23,26)
• InChIKey: NGSSGKRDVNYOAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1-ethyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(2-ethylphenyl)propanamide
• IUPAC Traditional name: N-(2-ethylphenyl)-3-[4-(1-ethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propanamide
• Synonyms: N-(2-ethylphenyl)-3-[4-(1-ethyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5400096
• LogD (pH = 7.4): 2.312633
• Log P: 3.242376
• Molar Refractivity: 119.8252 cm^3
• Polarizability: 40.5065 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.17
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7