N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 574244
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCC1=CCCCC1
• InChI: InChI=1S/C15H23N3O/c1-12(2)18-11-14(10-17-18)15(19)16-9-8-13-6-4-3-5-7-13/h6,10-12H,3-5,7-9H2,1-2H3,(H,16,19)
• InChIKey: OGLUCKMERLDOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.414005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3241117
• LogD (pH = 7.4): 2.3241234
• Log P: 2.3241239
• Molar Refractivity: 89.3769 cm^3
• Polarizability: 29.179123 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.03
• LOG S: -3.69
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5