N-[1-(cyclohex-1-en-1-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 677361
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: c1(n(ncc1)C(C)C)C(=O)NC(C1=CCCCC1)C
• Canonical SMILES: CC(C1=CCCCC1)NC(=O)c1ccnn1C(C)C
• InChI: InChI=1S/C15H23N3O/c1-11(2)18-14(9-10-16-18)15(19)17-12(3)13-7-5-4-6-8-13/h7,9-12H,4-6,8H2,1-3H3,(H,17,19)
• InChIKey: NXWINYFFBDEDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohex-1-en-1-yl)ethyl]-1-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(cyclohex-1-en-1-yl)ethyl]-2-isopropylpyrazole-3-carboxamide
• Synonyms: N-(1-cyclohex-1-en-1-ylethyl)-1-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3720255
• LogD (pH = 7.4): 2.3720386
• Log P: 2.3720388
• Molar Refractivity: 88.9182 cm^3
• Polarizability: 29.1807 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.31
• LOG S: -3.08
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4