N-[2-(tert-butylsulfanyl)ethyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 507579
• Molecular Formular: C12H21N3OS
• Molecular Mass: 255.37964
• Monoisotopic Mass: 255.14053331
• SMILES: c1(c(nn(c1)C)C)C(=O)NCCSC(C)(C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)NCCSC(C)(C)C)C
• InChI: InChI=1S/C12H21N3OS/c1-9-10(8-15(5)14-9)11(16)13-6-7-17-12(2,3)4/h8H,6-7H2,1-5H3,(H,13,16)
• InChIKey: NLYZKWCOWCHIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(tert-butylsulfanyl)ethyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(tert-butylsulfanyl)ethyl]-1,3-dimethylpyrazole-4-carboxamide
• Synonyms: N-[2-(tert-butylthio)ethyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.49424
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1416409
• LogD (pH = 7.4): 1.1417851
• Log P: 1.1417873
• Molar Refractivity: 84.6071 cm^3
• Polarizability: 27.615227 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.78
• LOG S: -2.58
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5