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

• ChemBase ID: 368979
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(cn(nc1)C)C1=CCN(CCC(=O)Nc2cc(ccc2)CC)CC1
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C20H26N4O/c1-3-16-5-4-6-19(13-16)22-20(25)9-12-24-10-7-17(8-11-24)18-14-21-23(2)15-18/h4-7,13-15H,3,8-12H2,1-2H3,(H,22,25)
• InChIKey: KGYAHEXRSJMXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17542413
• LogD (pH = 7.4): 1.94765
• Log P: 2.8855681
• Molar Refractivity: 115.0766 cm^3
• Polarizability: 38.661983 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -4.36
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6