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

• ChemBase ID: 529982
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(cn(nc1)C)C1=CCN(CCC(=O)Nc2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1NC(=O)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-26-19-7-5-4-6-18(19)22-20(25)10-13-24-11-8-16(9-12-24)17-14-21-23(2)15-17/h4-8,14-15H,3,9-13H2,1-2H3,(H,22,25)
• InChIKey: SVIODIHJEPOEGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.44603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4919485
• LogD (pH = 7.4): 1.2820807
• Log P: 2.1267147
• Molar Refractivity: 116.6462 cm^3
• Polarizability: 39.409927 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.61
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7