N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide

• ChemBase ID: 443298
• Molecular Formular: C22H27F3N4O2S
• Molecular Mass: 468.5355896
• Monoisotopic Mass: 468.18068178
• SMILES: n1(c(nnc1CNC(=O)C1CCCCC1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCCCC1)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C22H27F3N4O2S/c23-22(24,25)16-8-4-9-17(12-16)29-19(13-26-20(30)15-6-2-1-3-7-15)27-28-21(29)32-14-18-10-5-11-31-18/h4,8-9,12,15,18H,1-3,5-7,10-11,13-14H2,(H,26,30)
• InChIKey: HAYTXZCTYPQABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-({5-[(oxolan-2-ylmethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide
• Synonyms: N-({5-[(tetrahydro-2-furanylmethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.001812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.256447
• LogD (pH = 7.4): 4.2564516
• Log P: 4.2564616
• Molar Refractivity: 129.3328 cm^3
• Polarizability: 45.04443 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -6.81
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7