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

• ChemBase ID: 722022
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(cn(nc1)Cc1cc(ccc1)C)C1=CCN(CC1)CCCC(=O)N
• Canonical SMILES: NC(=O)CCCN1CCC(=CC1)c1cnn(c1)Cc1cccc(c1)C
• InChI: InChI=1S/C20H26N4O/c1-16-4-2-5-17(12-16)14-24-15-19(13-22-24)18-7-10-23(11-8-18)9-3-6-20(21)25/h2,4-5,7,12-13,15H,3,6,8-11,14H2,1H3,(H2,21,25)
• InChIKey: CKAZSSYGMREDKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.2885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6557509
• LogD (pH = 7.4): 1.0968975
• Log P: 2.2128892
• Molar Refractivity: 113.3881 cm^3
• Polarizability: 38.672607 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: 2.27
• LOG S: -3.61
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 7