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

• ChemBase编号: 496720
• 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(Cc2nnc(o2)CC)CC1)CC)Cn1nccc1
• Canonical SMILES: CCc1nnc(o1)CN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C18H26N8O/c1-3-16-21-22-17(27-16)13-24-10-6-14(7-11-24)18-23-20-15(26(18)4-2)12-25-9-5-8-19-25/h5,8-9,14H,3-4,6-7,10-13H2,1-2H3
• InChIKey: FWNZSLJYCQVBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-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): -1.4556346
• LogD (pH = 7.4): -0.19555603
• Log P: -0.087321796
• 摩尔折射率: 115.8171 cm^3
• 极化性: 38.149666 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: 7
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.81
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 7