1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,2,3,6-tetrahydropyridine

• ChemBase ID: 864332
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC=CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCC=CC1)C)C
• InChI: InChI=1S/C14H21N3O/c1-11(2)9-12-10-13(16(3)15-12)14(18)17-7-5-4-6-8-17/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: SFZVIMWZINFRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3,6-dihydro-2H-pyridine
• Synonyms: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 1.87
• LOG S: -2.6

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.826861
• LogD (pH = 7.4): 1.8269441
• Log P: 1.8269452
• Molar Refractivity: 85.1833 cm^3
• Polarizability: 27.259987 Å^3
• Polar Surface Area: 38.13 Å^2