1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazine

• ChemBase编号: 770553
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: n12c(ncn2)nc(cc1N1CCN(C(=O)c2nnc(o2)CCC)CC1)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCN(CC1)c1cc(C)nc2n1ncn2
• InChI: InChI=1S/C16H20N8O2/c1-3-4-12-20-21-14(26-12)15(25)23-7-5-22(6-8-23)13-9-11(2)19-16-17-10-18-24(13)16/h9-10H,3-8H2,1-2H3
• InChIKey: XWMCOIUVWGAETO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazine
• IUPAC传统名: 1-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazine
• 别名: 5-methyl-7-{4-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]piperazin-1-yl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.0965877
• LogD (pH = 7.4): 0.09659968
• Log P: 0.09659984
• 摩尔折射率: 106.9415 cm^3
• 极化性: 34.19565 Å^3
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.48
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 4