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

• ChemBase ID: 583367
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCCC(=O)N)c1c(cc(cc1)C)C
• Canonical SMILES: NC(=O)CCCN1CCC(=CC1)c1cnn(c1)c1ccc(cc1C)C
• InChI: InChI=1S/C20H26N4O/c1-15-5-6-19(16(2)12-15)24-14-18(13-22-24)17-7-10-23(11-8-17)9-3-4-20(21)25/h5-7,12-14H,3-4,8-11H2,1-2H3,(H2,21,25)
• InChIKey: RMPMWZLIRSIHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.263243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19298108
• LogD (pH = 7.4): 1.5626965
• Log P: 2.659796
• Molar Refractivity: 103.275 cm^3
• Polarizability: 39.361797 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: 2.94
• LOG S: -4.18
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 6