1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 599658
• 分子式: C14H16N8O
• 平均质量: 312.32984
• 单一同位素质量: 312.14470717
• SMILES: n12c(cc(nc1ccn2)C)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: Cc1nc2ccnn2c(c1)N1CCN(CC1)C(=O)c1nc[nH]n1
• InChI: InChI=1S/C14H16N8O/c1-10-8-12(22-11(18-10)2-3-17-22)20-4-6-21(7-5-20)14(23)13-15-9-16-19-13/h2-3,8-9H,4-7H2,1H3,(H,15,16,19)
• InChIKey: IOSHWHUYJGTHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 5-methyl-7-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 8.226201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32493633
• LogD (pH = 7.4): 0.26658264
• Log P: 0.32578477
• 摩尔折射率: 95.5612 cm^3
• 极化性: 30.384438 Å^3
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.31
• LOG S: -1.67
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 2