2-(cyclohex-1-en-1-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide

• ChemBase ID: 413495
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: n1[nH]c(cc1C)CC(NC(=O)CC1=CCCCC1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)CC1=CCCCC1
• InChI: InChI=1S/C15H23N3O/c1-11(8-14-9-12(2)17-18-14)16-15(19)10-13-6-4-3-5-7-13/h6,9,11H,3-5,7-8,10H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: WFNAURROCKBUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-1-en-1-yl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]acetamide
• IUPAC Traditional name: 2-(cyclohex-1-en-1-yl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]acetamide
• Synonyms: 2-cyclohex-1-en-1-yl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834111
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6451498
• LogD (pH = 7.4): 1.6464584
• Log P: 1.6464751
• Molar Refractivity: 78.0431 cm^3
• Polarizability: 29.389746 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.5
• LOG S: -3.24
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5