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

• ChemBase编号: 735674
• 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(Cc2nc(no2)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1onc(n1)C)Cn1cccn1
• InChI: InChI=1S/C17H24N8O/c1-3-25-15(11-24-8-4-7-18-24)20-21-17(25)14-5-9-23(10-6-14)12-16-19-13(2)22-26-16/h4,7-8,14H,3,5-6,9-12H2,1-2H3
• InChIKey: QQFSUVCYDUGKEI-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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.94655323
• LogD (pH = 7.4): 0.3067814
• Log P: 0.41276985
• 摩尔折射率: 111.0644 cm^3
• 极化性: 36.31697 Å^3

Provided by Chembridge

• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.26