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

• ChemBase编号: 672484
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: c1(n(c(nn1)C1CCN(c2nc(on2)CCC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCCc1onc(n1)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C18H26N8O/c1-3-6-16-20-18(23-27-16)24-11-7-14(8-12-24)17-22-21-15(26(17)4-2)13-25-10-5-9-19-25/h5,9-10,14H,3-4,6-8,11-13H2,1-2H3
• InChIKey: CXXLSMTVCCGWIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8252431
• LogD (pH = 7.4): 1.8260888
• Log P: 1.8260995
• 摩尔折射率: 116.6135 cm^3
• 极化性: 37.77177 Å^3
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.69
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 7