N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 767778
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c1(n(cnn1)CCC)CNC(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: CCCn1cnnc1CNC(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H24N8O/c1-2-6-24-13-20-21-14(24)11-19-15(25)12-22-7-9-23(10-8-22)16-17-4-3-5-18-16/h3-5,13H,2,6-12H2,1H3,(H,19,25)
• InChIKey: IZXTVUHTJGAKDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.697578
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.96383107
• LogD (pH = 7.4): -0.60698897
• Log P: -0.599874
• 摩尔折射率: 97.2304 cm^3
• 极化性: 35.586903 Å^3
• 极化表面积: 92.07 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: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.87
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 7