1-(propan-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 575460
• Molecular Formular: C10H14F3N3OS
• Molecular Mass: 281.2978696
• Monoisotopic Mass: 281.08096774
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCCSC(F)(F)F
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCSC(F)(F)F
• InChI: InChI=1S/C10H14F3N3OS/c1-7(2)16-6-8(5-15-16)9(17)14-3-4-18-10(11,12)13/h5-7H,3-4H2,1-2H3,(H,14,17)
• InChIKey: QLRYESLGGQGCDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-N-{2-[(trifluoromethyl)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrazole-4-carboxamide
• Synonyms: 1-isopropyl-N-{2-[(trifluoromethyl)thio]ethyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.406984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3816712
• LogD (pH = 7.4): 2.3816829
• Log P: 2.3816833
• Molar Refractivity: 75.4564 cm^3
• Polarizability: 23.512636 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: 2.78
• LOG S: -3.63
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6