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

• ChemBase编号: 330297
• 分子式: C15H20N8S
• 平均质量: 344.4379
• 单一同位素质量: 344.15316368
• SMILES: c1(n(c(nn1)C1CCN(c2nccs2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nccs1)Cn1cncn1
• InChI: InChI=1S/C15H20N8S/c1-2-23-13(9-22-11-16-10-18-22)19-20-14(23)12-3-6-21(7-4-12)15-17-5-8-24-15/h5,8,10-12H,2-4,6-7,9H2,1H3
• InChIKey: JPTNWKKQKWQVDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8549344
• LogD (pH = 7.4): 0.85760754
• Log P: 0.8576417
• 摩尔折射率: 106.2386 cm^3
• 极化性: 34.129517 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.86
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5