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

• ChemBase ID: 345885
• Molecular Formular: C15H25N3OS
• Molecular Mass: 295.4435
• Monoisotopic Mass: 295.17183344
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCSC1CCCCC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCSC1CCCCC1
• InChI: InChI=1S/C15H25N3OS/c1-12(2)18-11-13(10-17-18)15(19)16-8-9-20-14-6-4-3-5-7-14/h10-12,14H,3-9H2,1-2H3,(H,16,19)
• InChIKey: GGSVHKYIEUOYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.407053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6328766
• LogD (pH = 7.4): 2.6328883
• Log P: 2.632889
• Molar Refractivity: 96.3424 cm^3
• Polarizability: 32.485912 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: 3.03
• LOG S: -3.94
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6