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

• ChemBase ID: 769524
• Molecular Formular: C21H21F3N4O2S2
• Molecular Mass: 482.5422496
• Monoisotopic Mass: 482.10580259
• SMILES: n1(c(nnc1CNC(=O)c1c(ccs1)C)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1sccc1C)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C21H21F3N4O2S2/c1-13-7-9-31-18(13)19(29)25-11-17-26-27-20(32-12-16-6-3-8-30-16)28(17)15-5-2-4-14(10-15)21(22,23)24/h2,4-5,7,9-10,16H,3,6,8,11-12H2,1H3,(H,25,29)
• InChIKey: DBIGMYBWSCOOAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.602825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4234223
• LogD (pH = 7.4): 4.423436
• Log P: 4.4234366
• Molar Refractivity: 130.7322 cm^3
• Polarizability: 44.60852 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: 2.93
• LOG S: -7.94
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7