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

• ChemBase ID: 338473
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(cn(nc1)Cc1ccc(cc1)CC)C1=CCN(CCC(=O)N)CC1
• Canonical SMILES: CCc1ccc(cc1)Cn1ncc(c1)C1=CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C20H26N4O/c1-2-16-3-5-17(6-4-16)14-24-15-19(13-22-24)18-7-10-23(11-8-18)12-9-20(21)25/h3-7,13,15H,2,8-12,14H2,1H3,(H2,21,25)
• InChIKey: GVNWJAOMUAILBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.07314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42342505
• LogD (pH = 7.4): 1.3415375
• Log P: 2.3687966
• Molar Refractivity: 113.2341 cm^3
• Polarizability: 38.671516 Å^3
• Polar Surface Area: 64.15 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: 1.25
• LOG S: -2.73
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 7