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

• ChemBase编号: 763767
• 分子式: C17H16FN5OS2
• 平均质量: 389.4702432
• 单一同位素质量: 389.07803038
• SMILES: n1(c(nnc1CNC(=O)CSc1ncccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)CSc1ccccn1
• InChI: InChI=1S/C17H16FN5OS2/c1-25-17-22-21-14(23(17)13-7-5-12(18)6-8-13)10-20-15(24)11-26-16-4-2-3-9-19-16/h2-9H,10-11H2,1H3,(H,20,24)
• InChIKey: VPVZXQFYUDCKTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.076409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.614289
• LogD (pH = 7.4): 2.617108
• Log P: 2.6171525
• 摩尔折射率: 114.4774 cm^3
• 极化性: 39.61055 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -5.49
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6