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

• ChemBase编号: 608321
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: n1(c(nnc1CNC(=O)Cc1cscc1)SC)Cc1ccccc1
• Canonical SMILES: CSc1nnc(n1Cc1ccccc1)CNC(=O)Cc1cscc1
• InChI: InChI=1S/C17H18N4OS2/c1-23-17-20-19-15(21(17)11-13-5-3-2-4-6-13)10-18-16(22)9-14-7-8-24-12-14/h2-8,12H,9-11H2,1H3,(H,18,22)
• InChIKey: VOVUGJJNQNVJNK-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-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[4-benzyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(thiophen-3-yl)acetamide
• 别名: N-{[4-benzyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.111702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7874758
• LogD (pH = 7.4): 2.7875025
• Log P: 2.7875037
• 摩尔折射率: 100.0424 cm^3
• 极化性: 37.513313 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: 0.64
• LOG S: -4.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6