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

• ChemBase编号: 569917
• 分子式: C15H25N7O2S
• 平均质量: 367.4697
• 单一同位素质量: 367.17904408
• SMILES: c1(n(c(nn1)C1CCN(S(=O)(=O)CCC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)S(=O)(=O)CCC
• InChI: InChI=1S/C15H25N7O2S/c1-3-9-25(23,24)21-7-5-13(6-8-21)15-19-18-14(22(15)4-2)10-20-12-16-11-17-20/h11-13H,3-10H2,1-2H3
• InChIKey: TZRZYGCVCUTMJA-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-(propane-1-sulfonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(propane-1-sulfonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propylsulfonyl)piperidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.22
• 极化表面积: 98.8 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6234344
• LogD (pH = 7.4): -0.6230732
• Log P: -0.6230686
• 摩尔折射率: 108.327 cm^3
• 极化性: 36.558075 Å^3
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 6