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

• ChemBase ID: 588384
• Molecular Formular: C16H23N5OS2
• Molecular Mass: 365.51672
• Monoisotopic Mass: 365.13440238
• SMILES: n1(c(nnc1CCNC(=O)CSc1ncccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)CSc1ccccn1)C
• InChI: InChI=1S/C16H23N5OS2/c1-12(2)10-24-16-20-19-13(21(16)3)7-9-17-14(22)11-23-15-6-4-5-8-18-15/h4-6,8,12H,7,9-11H2,1-3H3,(H,17,22)
• InChIKey: RNUIMPXMHRWJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.017057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.191125
• LogD (pH = 7.4): 2.1939933
• Log P: 2.19403
• Molar Refractivity: 102.6569 cm^3
• Polarizability: 38.80275 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -5.41
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 8