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

• ChemBase编号: 569762
• 分子式: C15H24N6S
• 平均质量: 320.45626
• 单一同位素质量: 320.1783158
• SMILES: n1(c(nnc1C1CCN(c2nccs2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nccs1)CN(C)C
• InChI: InChI=1S/C15H24N6S/c1-4-21-13(11-19(2)3)17-18-14(21)12-5-8-20(9-6-12)15-16-7-10-22-15/h7,10,12H,4-6,8-9,11H2,1-3H3
• InChIKey: OFUDLVRELKKBMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23448272
• LogD (pH = 7.4): 1.2742846
• Log P: 1.3332249
• 摩尔折射率: 92.0912 cm^3
• 极化性: 33.83428 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.16
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5