1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 547568
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: c1(oc(nn1)C(C)(C)C)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)c1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C13H19N7O2/c1-13(2,3)11-17-18-12(22-11)20-6-4-19(5-7-20)10(21)9-14-8-15-16-9/h8H,4-7H2,1-3H3,(H,14,15,16)
• InChIKey: QASUJEZWGQJQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.226198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.967571
• LogD (pH = 7.4): 0.9091697
• Log P: 0.9683715
• 摩尔折射率: 82.5428 cm^3
• 极化性: 29.023224 Å^3
• 极化表面积: 104.04 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: 6
• 质子供体: 1
• Log P: -1.45
• LOG S: -2.57
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 3