1-methyl-4-({5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine

• ChemBase编号: 314689
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1n(c(c(c1C)CCc1nc(no1)CN1CCN(CC1)C)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H26N6O/c1-12-14(13(2)21(4)18-12)5-6-16-17-15(19-23-16)11-22-9-7-20(3)8-10-22/h5-11H2,1-4H3
• InChIKey: MUKFHCLZOGNMHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[2-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({5-[2-(trimethylpyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({5-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9894114
• LogD (pH = 7.4): 0.71066236
• Log P: 1.1576811
• 摩尔折射率: 103.1858 cm^3
• 极化性: 34.036186 Å^3
• 极化表面积: 63.22 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: 0.49
• LOG S: -0.93
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 5