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

• ChemBase编号: 443447
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: n12c(sc(n2)CCn2c(ncc2)C)nnc1C1CCCC1
• Canonical SMILES: Cc1nccn1CCc1sc2n(n1)c(nn2)C1CCCC1
• InChI: InChI=1S/C14H18N6S/c1-10-15-7-9-19(10)8-6-12-18-20-13(11-4-2-3-5-11)16-17-14(20)21-12/h7,9,11H,2-6,8H2,1H3
• InChIKey: CDUVRBRDUDMJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-2-methyl-1H-imidazole
• IUPAC传统名: 1-(2-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-2-methylimidazole
• 别名: 3-cyclopentyl-6-[2-(2-methyl-1H-imidazol-1-yl)ethyl][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): 0.86463135
• LogD (pH = 7.4): 1.6332583
• Log P: 1.8771669
• 摩尔折射率: 103.7984 cm^3
• 极化性: 30.374426 Å^3
• 极化表面积: 60.9 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: 1.73
• LOG S: -2.88
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4