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

• ChemBase编号: 767334
• 分子式: C18H19N5OS2
• 平均质量: 385.50636
• 单一同位素质量: 385.10310225
• SMILES: n1(c(nnc1CNC(=O)CSc1ncccc1)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)CSc1ccccn1
• InChI: InChI=1S/C18H19N5OS2/c1-13-7-3-4-8-14(13)23-15(21-22-18(23)25-2)11-20-16(24)12-26-17-9-5-6-10-19-17/h3-10H,11-12H2,1-2H3,(H,20,24)
• InChIKey: ZOGANQKORHXVBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.814865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9850087
• LogD (pH = 7.4): 2.9878342
• Log P: 2.987872
• 摩尔折射率: 119.3022 cm^3
• 极化性: 41.69739 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.42
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6