({4-ethyl-5-[1-(pyridine-3-sulfonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 493590
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: S(=O)(=O)(N1CCC(c2n(c(nn2)CN(C)C)CC)CC1)c1cnccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)S(=O)(=O)c1cccnc1)CN(C)C
• InChI: InChI=1S/C17H26N6O2S/c1-4-23-16(13-21(2)3)19-20-17(23)14-7-10-22(11-8-14)26(24,25)15-6-5-9-18-12-15/h5-6,9,12,14H,4,7-8,10-11,13H2,1-3H3
• InChIKey: IVOOHJIMGMWXTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(pyridine-3-sulfonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(pyridine-3-sulfonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-ethyl-5-[1-(pyridin-3-ylsulfonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3167578
• LogD (pH = 7.4): -0.33296365
• Log P: -0.28215125
• 摩尔折射率: 102.7753 cm^3
• 极化性: 39.395485 Å^3
• 极化表面积: 84.22 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: 6
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.68
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5