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

• ChemBase编号: 373330
• 分子式: C18H18FN5OS2
• 平均质量: 403.4968232
• 单一同位素质量: 403.09368044
• SMILES: n1(c(nnc1CCNC(=O)CSc1ncccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)CSc1ccccn1
• InChI: InChI=1S/C18H18FN5OS2/c1-26-18-23-22-15(24(18)14-7-5-13(19)6-8-14)9-11-20-16(25)12-27-17-4-2-3-10-21-17/h2-8,10H,9,11-12H2,1H3,(H,20,25)
• InChIKey: FFVKWZSUYFXIBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 119.1768 cm^3
• 极化性: 41.447674 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.355207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8512886
• LogD (pH = 7.4): 2.8541288
• Log P: 2.854165

Provided by Chembridge

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -5.77