N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide

• ChemBase ID: 313291
• Molecular Formular: C19H24F3N5O2S
• Molecular Mass: 443.4863696
• Monoisotopic Mass: 443.16028069
• SMILES: n1(c(nnc1CCNC(=O)c1c(C(F)(F)F)cccc1)SCCN1CCOCC1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2ccccc2C(F)(F)F)nnc1SCCN1CCOCC1
• InChI: InChI=1S/C19H24F3N5O2S/c1-26-16(24-25-18(26)30-13-10-27-8-11-29-12-9-27)6-7-23-17(28)14-4-2-3-5-15(14)19(20,21)22/h2-5H,6-13H2,1H3,(H,23,28)
• InChIKey: QFQLWKSHQJIBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
• Synonyms: N-[2-(4-methyl-5-{[2-(4-morpholinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2088423
• LogD (pH = 7.4): 1.933214
• Log P: 1.9577432
• Molar Refractivity: 112.2425 cm^3
• Polarizability: 40.905613 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.09
• LOG S: -4.87
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8