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

• ChemBase ID: 603256
• Molecular Formular: C19H28N4O3S
• Molecular Mass: 392.51562
• Monoisotopic Mass: 392.18821178
• SMILES: n1(c(nnc1CCNC(=O)Cc1c(ccc(c1)OC)OC)SCC(C)C)C
• Canonical SMILES: COc1ccc(cc1CC(=O)NCCc1nnc(n1C)SCC(C)C)OC
• InChI: InChI=1S/C19H28N4O3S/c1-13(2)12-27-19-22-21-17(23(19)3)8-9-20-18(24)11-14-10-15(25-4)6-7-16(14)26-5/h6-7,10,13H,8-9,11-12H2,1-5H3,(H,20,24)
• InChIKey: SCQTWPLLMFBKDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)acetamide
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)acetamide
• Synonyms: 2-(2,5-dimethoxyphenyl)-N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2245655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3447268
• LogD (pH = 7.4): 2.3447833
• Log P: 2.344784
• Molar Refractivity: 109.7432 cm^3
• Polarizability: 41.678303 Å^3
• Polar Surface Area: 78.27 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: 1.19
• LOG S: -5.25
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7