N-[1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide

• ChemBase ID: 641003
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(cn(nc1)C)C1=CCN(CC(=O)NC(c2c(ccc(c2)C)C)C)CC1
• Canonical SMILES: O=C(NC(c1cc(C)ccc1C)C)CN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C21H28N4O/c1-15-5-6-16(2)20(11-15)17(3)23-21(26)14-25-9-7-18(8-10-25)19-12-22-24(4)13-19/h5-7,11-13,17H,8-10,14H2,1-4H3,(H,23,26)
• InChIKey: NZJXYMCNZVSWDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamide
• IUPAC Traditional name: N-[1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
• Synonyms: N-[1-(2,5-dimethylphenyl)ethyl]-2-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.338751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5690137
• LogD (pH = 7.4): 2.7530823
• Log P: 2.8408878
• Molar Refractivity: 118.2904 cm^3
• Polarizability: 40.4366 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -4.51
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5