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

• ChemBase ID: 712757
• Molecular Formular: C15H25N3OS
• Molecular Mass: 295.4435
• Monoisotopic Mass: 295.17183344
• SMILES: n1(C(C(=O)NCCSC2CCCCC2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCSC1CCCCC1
• InChI: InChI=1S/C15H25N3OS/c1-2-14(18-11-6-9-17-18)15(19)16-10-12-20-13-7-4-3-5-8-13/h6,9,11,13-14H,2-5,7-8,10,12H2,1H3,(H,16,19)
• InChIKey: PIBJZFQQDLTYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohexylsulfanyl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[2-(cyclohexylsulfanyl)ethyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[2-(cyclohexylthio)ethyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.7710884
• LogD (pH = 7.4): 2.7711916
• Log P: 2.771193
• Molar Refractivity: 95.0213 cm^3
• Polarizability: 32.775616 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.422783
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.63
• LOG S: -3.6
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2