N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(2,5-dimethoxyphenyl)acetamide

• ChemBase ID: 865103
• Molecular Formular: C21H24N4O3S
• Molecular Mass: 412.50526
• Monoisotopic Mass: 412.15691165
• SMILES: n1(c(nnc1CNC(=O)Cc1c(ccc(c1)OC)OC)SC)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CC(=O)NCc1nnc(n1Cc1ccccc1)SC)OC
• InChI: InChI=1S/C21H24N4O3S/c1-27-17-9-10-18(28-2)16(11-17)12-20(26)22-13-19-23-24-21(29-3)25(19)14-15-7-5-4-6-8-15/h4-11H,12-14H2,1-3H3,(H,22,26)
• InChIKey: UPZDEIFDYVMYMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(2,5-dimethoxyphenyl)acetamide
• IUPAC Traditional name: N-{[4-benzyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(2,5-dimethoxyphenyl)acetamide
• Synonyms: N-{[4-benzyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(2,5-dimethoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.019435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6916912
• LogD (pH = 7.4): 2.6917179
• Log P: 2.6917193
• Molar Refractivity: 115.863 cm^3
• Polarizability: 43.89475 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.0
• LOG S: -4.17
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6