diethyl({2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine

• ChemBase编号: 650450
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1(nc(on1)CCN(CC)CC)c1nnccc1
• Canonical SMILES: CCN(CCc1onc(n1)c1cccnn1)CC
• InChI: InChI=1S/C12H17N5O/c1-3-17(4-2)9-7-11-14-12(16-18-11)10-6-5-8-13-15-10/h5-6,8H,3-4,7,9H2,1-2H3
• InChIKey: ZLVHJFSSDLDOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC传统名: diethyl({2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• 别名: N,N-diethyl-2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0803697
• LogD (pH = 7.4): -0.40536356
• Log P: 1.1554176
• 摩尔折射率: 81.4859 cm^3
• 极化性: 26.451624 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.24
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6