N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 695425
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: n1(C(C(=O)NCCC2=CCCCC2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C15H23N3O/c1-2-14(18-12-6-10-17-18)15(19)16-11-9-13-7-4-3-5-8-13/h6-7,10,12,14H,2-5,8-9,11H2,1H3,(H,16,19)
• InChIKey: RWTJTXAAFPSNQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.473716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4623234
• LogD (pH = 7.4): 2.4624267
• Log P: 2.462428
• Molar Refractivity: 88.0558 cm^3
• Polarizability: 29.470646 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -3.53
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6