(2E)-N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-3-(2-chlorophenyl)prop-2-enamide

• ChemBase ID: 825849
• Molecular Formular: C24H25ClN4O2S
• Molecular Mass: 468.9989
• Monoisotopic Mass: 468.13867474
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1c(Cl)cccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1Cl)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C24H25ClN4O2S/c25-21-11-5-4-9-19(21)12-13-23(30)26-15-22-27-28-24(32-17-20-10-6-14-31-20)29(22)16-18-7-2-1-3-8-18/h1-5,7-9,11-13,20H,6,10,14-17H2,(H,26,30)/b13-12+
• InChIKey: RHSUJKQKUSMBEV-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-3-(2-chlorophenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-3-(2-chlorophenyl)prop-2-enamide
• Synonyms: (2E)-N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(2-chlorophenyl)acrylamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -6.85
• Polar Surface Area: 69.04 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.632224
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.295076
• LogD (pH = 7.4): 4.2951016
• Log P: 4.295102
• Molar Refractivity: 131.8936 cm^3
• Polarizability: 49.732536 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9