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

• ChemBase编号: 422569
• 分子式: C19H19FN4OS
• 平均质量: 370.4437632
• 单一同位素质量: 370.12636047
• SMILES: n1(c(nnc1CNC(=O)Cc1ccc(F)cc1)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4OS/c1-26-19-23-22-17(24(19)13-15-5-3-2-4-6-15)12-21-18(25)11-14-7-9-16(20)10-8-14/h2-10H,11-13H2,1H3,(H,21,25)
• InChIKey: DDSFIQGFADRPAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.590224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1497357
• LogD (pH = 7.4): 3.149761
• Log P: 3.1497638
• 摩尔折射率: 103.153 cm^3
• 极化性: 38.518127 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.64
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6