1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 665987
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: CC(c1cc(N2CCN(CC2)C(=O)c2n[nH]cn2)n2c(n1)ccn2)C
• InChI: InChI=1S/C16H20N8O/c1-11(2)12-9-14(24-13(20-12)3-4-19-24)22-5-7-23(8-6-22)16(25)15-17-10-18-21-15/h3-4,9-11H,5-8H2,1-2H3,(H,17,18,21)
• InChIKey: NGBBAWYJDCZDDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 5-isopropyl-7-[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]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): 1.510571
• LogD (pH = 7.4): 1.4522141
• Log P: 1.5114162
• 摩尔折射率: 104.7626 cm^3
• 极化性: 34.041035 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: -0.43
• LOG S: -2.62
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 3