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

• ChemBase编号: 322487
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(C(=O)c2nc[nH]n2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)C(=O)c2nc[nH]n2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H22N8O/c1-4-13-9-14(25-16(20-13)11(2)12(3)22-25)23-5-7-24(8-6-23)17(26)15-18-10-19-21-15/h9-10H,4-8H2,1-3H3,(H,18,19,21)
• InChIKey: OWVKBGUAFKBDRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 5-ethyl-2,3-dimethyl-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): 1.6741745
• LogD (pH = 7.4): 1.616084
• Log P: 1.6752894
• 摩尔折射率: 109.8208 cm^3
• 极化性: 35.718105 Å^3
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.22
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 3