N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-(pyridin-2-ylsulfanyl)acetamide

• ChemBase ID: 572882
• Molecular Formular: C22H25N5O2S2
• Molecular Mass: 455.5962
• Monoisotopic Mass: 455.14496707
• SMILES: n1(c(nnc1CNC(=O)CSc1ncccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(CSc1ccccn1)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C22H25N5O2S2/c28-20(16-30-21-10-4-5-11-23-21)24-13-19-25-26-22(31-15-18-9-6-12-29-18)27(19)14-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2,(H,24,28)
• InChIKey: AHBZGZHYDPPDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2-(pyridin-2-ylsulfanyl)acetamide
• Synonyms: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-(2-pyridinylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.825669
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6969945
• LogD (pH = 7.4): 2.699831
• Log P: 2.6998687
• Molar Refractivity: 127.2346 cm^3
• Polarizability: 48.357918 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: 1.0
• LOG S: -5.32
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 10