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

• ChemBase ID: 350681
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n1(ncc(c1)C1=CCN(CCC(=O)N)CC1)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1n1ncc(c1)C1=CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C19H24N4O/c1-2-15-5-3-4-6-18(15)23-14-17(13-21-23)16-7-10-22(11-8-16)12-9-19(20)24/h3-7,13-14H,2,8-12H2,1H3,(H2,20,24)
• InChIKey: LUPAKYFZFHUAPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.050146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47267047
• LogD (pH = 7.4): 1.2942859
• Log P: 2.3022819
• Molar Refractivity: 98.0798 cm^3
• Polarizability: 37.59704 Å^3
• Polar Surface Area: 64.15 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: 2.79
• LOG S: -3.95
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6