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

• ChemBase编号: 682773
• 分子式: C13H21N7O2S
• 平均质量: 339.41654
• 单一同位素质量: 339.14774395
• SMILES: c1(n(c(nn1)C1CCN(S(=O)(=O)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H21N7O2S/c1-3-20-12(8-18-10-14-9-15-18)16-17-13(20)11-4-6-19(7-5-11)23(2,21)22/h9-11H,3-8H2,1-2H3
• InChIKey: IQXVLCLCKWZSHT-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-methanesulfonylpiperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(methylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.654954
• LogD (pH = 7.4): -1.6545928
• Log P: -1.6545881
• 摩尔折射率: 98.9306 cm^3
• 极化性: 32.905174 Å^3
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.66
• LOG S: -2.42
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 4