4-({3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1-ethylpiperidine

• ChemBase编号: 481392
• 分子式: C16H25N5S
• 平均质量: 319.4682
• 单一同位素质量: 319.18306683
• SMILES: n12c(sc(n2)CC2CCN(CC2)CC)nnc1C1CCCC1
• Canonical SMILES: CCN1CCC(CC1)Cc1sc2n(n1)c(nn2)C1CCCC1
• InChI: InChI=1S/C16H25N5S/c1-2-20-9-7-12(8-10-20)11-14-19-21-15(13-5-3-4-6-13)17-18-16(21)22-14/h12-13H,2-11H2,1H3
• InChIKey: LKFXKJMSAAMMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1-ethylpiperidine
• IUPAC传统名: 4-({3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1-ethylpiperidine
• 别名: 3-cyclopentyl-6-[(1-ethylpiperidin-4-yl)methyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.16326421
• LogD (pH = 7.4): 1.574145
• Log P: 2.7693439
• 摩尔折射率: 112.3579 cm^3
• 极化性: 34.0876 Å^3
• 极化表面积: 46.32 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.23
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4