1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 730184
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c1(n(c(nn1)C1CCN(c2nc(on2)CC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C17H24N8O/c1-3-15-19-17(22-26-15)23-10-6-13(7-11-23)16-21-20-14(25(16)4-2)12-24-9-5-8-18-24/h5,8-9,13H,3-4,6-7,10-12H2,1-2H3
• InChIKey: RCEXACZCPCTSMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3806744
• LogD (pH = 7.4): 1.3815202
• Log P: 1.3815309
• 摩尔折射率: 112.0125 cm^3
• 极化性: 35.94071 Å^3
• 极化表面积: 90.69 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: 0.39
• LOG S: -2.13
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 6