1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 406347
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c(noc1c1ccccc1)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C16H19N7O/c1-2-4-14(5-3-1)15-19-16(20-24-15)22-9-6-21(7-10-22)8-11-23-13-17-12-18-23/h1-5,12-13H,6-11H2
• InChIKey: QLJZLRQCALBUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3677169
• LogD (pH = 7.4): 1.7145318
• Log P: 1.8530526
• 摩尔折射率: 114.3669 cm^3
• 极化性: 34.148113 Å^3
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.1
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5