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

• ChemBase ID: 822601
• Molecular Formular: C18H21F3N4O2S
• Molecular Mass: 414.4451496
• Monoisotopic Mass: 414.13373159
• SMILES: n1(c(nnc1CCNC(=O)c1c(C(F)(F)F)cccc1)SCC1OCCC1)C
• Canonical SMILES: Cn1c(CCNC(=O)c2ccccc2C(F)(F)F)nnc1SCC1CCCO1
• InChI: InChI=1S/C18H21F3N4O2S/c1-25-15(23-24-17(25)28-11-12-5-4-10-27-12)8-9-22-16(26)13-6-2-3-7-14(13)18(19,20)21/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,22,26)
• InChIKey: IGNUYURKPNPWFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5761323
• LogD (pH = 7.4): 2.5761874
• Log P: 2.576188
• Molar Refractivity: 103.4036 cm^3
• Polarizability: 37.562855 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: 0.15
• LOG S: -6.45
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7