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

• ChemBase编号: 394947
• 分子式: C12H19N7O2S
• 平均质量: 325.38996
• 单一同位素质量: 325.13209388
• SMILES: c1(n(c(nn1)C1CCN(S(=O)(=O)C)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1Cn1ncnc1)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C12H19N7O2S/c1-17-11(7-18-9-13-8-14-18)15-16-12(17)10-3-5-19(6-4-10)22(2,20)21/h8-10H,3-7H2,1-2H3
• InChIKey: QDFGEEZAOJKTMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-methanesulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(methylsulfonyl)-4-[4-methyl-5-(1H-1,2,4-triazol-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): -2.01177
• LogD (pH = 7.4): -2.0114007
• Log P: -2.0113962
• 摩尔折射率: 94.182 cm^3
• 极化性: 31.081776 Å^3
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.19
• LOG S: -1.87
• 极化表面积: 98.8 Å^2
• 可自由旋转的化学键: 3