4-{5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carbonyl}thiomorpholine

• ChemBase ID: 732439
• Molecular Formular: C16H16F3N3O2S
• Molecular Mass: 371.3773496
• Monoisotopic Mass: 371.09153243
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)N1CCSCC1
• InChI: InChI=1S/C16H16F3N3O2S/c17-16(18,19)11-2-1-3-13(8-11)24-10-12-9-14(21-20-12)15(23)22-4-6-25-7-5-22/h1-3,8-9H,4-7,10H2,(H,20,21)
• InChIKey: LVAOEVNOTVVUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carbonyl}thiomorpholine
• IUPAC Traditional name: 4-{5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carbonyl}thiomorpholine
• Synonyms: 4-[(5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazol-3-yl)carbonyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.082403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6870704
• LogD (pH = 7.4): 2.6862035
• Log P: 2.6870828
• Molar Refractivity: 90.5323 cm^3
• Polarizability: 32.976925 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -5.75
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4