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

• ChemBase编号: 448904
• 分子式: C16H23N9O
• 平均质量: 357.41352
• 单一同位素质量: 357.2025564
• SMILES: c1(n(c(nn1)C1CCN(c2nc(on2)CC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)c1nnc(n1CC)Cn1cncn1
• InChI: InChI=1S/C16H23N9O/c1-3-14-19-16(22-26-14)23-7-5-12(6-8-23)15-21-20-13(25(15)4-2)9-24-11-17-10-18-24/h10-12H,3-9H2,1-2H3
• InChIKey: QIOXWEMNSRPZSL-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-1,2,4-triazol-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-(1,2,4-triazol-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-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.694101
• LogD (pH = 7.4): 0.6949998
• Log P: 0.69501126
• 摩尔折射率: 111.1866 cm^3
• 极化性: 35.101574 Å^3
• 极化表面积: 103.58 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: 7
• 质子供体: 0
• Log P: -0.64
• LOG S: -2.57
• 极化表面积: 103.58 Å^2
• 可自由旋转的化学键: 6