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

• ChemBase ID: 676101
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCNC(=O)C)c1c(c(ccc1)C)C
• Canonical SMILES: CC(=O)NCCN1CCC(=CC1)c1cnn(c1)c1cccc(c1C)C
• InChI: InChI=1S/C20H26N4O/c1-15-5-4-6-20(16(15)2)24-14-19(13-22-24)18-7-10-23(11-8-18)12-9-21-17(3)25/h4-7,13-14H,8-12H2,1-3H3,(H,21,25)
• InChIKey: SLFCKOBKNFAATO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.691882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6150794
• LogD (pH = 7.4): 2.1967425
• Log P: 2.484944
• Molar Refractivity: 103.3074 cm^3
• Polarizability: 39.363327 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: 3.04
• LOG S: -4.27
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5