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

• ChemBase ID: 666514
• Molecular Formular: C24H20F3N5O2S
• Molecular Mass: 499.5081096
• Monoisotopic Mass: 499.12898057
• SMILES: n1(c(nnc1CNC(=O)c1ncccc1)SCCOc1ccccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1ccccn1)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCCOc1ccccc1
• InChI: InChI=1S/C24H20F3N5O2S/c25-24(26,27)17-7-6-8-18(15-17)32-21(16-29-22(33)20-11-4-5-12-28-20)30-31-23(32)35-14-13-34-19-9-2-1-3-10-19/h1-12,15H,13-14,16H2,(H,29,33)
• InChIKey: ARLDRLFBKZWAER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-[(2-phenoxyethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-({5-[(2-phenoxyethyl)sulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)pyridine-2-carboxamide
• Synonyms: N-({5-[(2-phenoxyethyl)thio]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38412
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.390741
• LogD (pH = 7.4): 4.390772
• Log P: 4.3907723
• Molar Refractivity: 138.5697 cm^3
• Polarizability: 47.958794 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.14
• LOG S: -8.17
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 9