2-(1H-pyrazol-1-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}butanamide

• ChemBase ID: 777254
• Molecular Formular: C10H14F3N3OS
• Molecular Mass: 281.2978696
• Monoisotopic Mass: 281.08096774
• SMILES: n1(C(C(=O)NCCSC(F)(F)F)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCSC(F)(F)F
• InChI: InChI=1S/C10H14F3N3OS/c1-2-8(16-6-3-4-15-16)9(17)14-5-7-18-10(11,12)13/h3-4,6,8H,2,5,7H2,1H3,(H,14,17)
• InChIKey: CKMSOQJZJROHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}butanamide
• IUPAC Traditional name: 2-(pyrazol-1-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}butanamide
• Synonyms: 2-(1H-pyrazol-1-yl)-N-{2-[(trifluoromethyl)thio]ethyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.333641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.519883
• LogD (pH = 7.4): 2.5199857
• Log P: 2.5199876
• Molar Refractivity: 74.1353 cm^3
• Polarizability: 23.77078 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.38
• LOG S: -3.28
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7