5-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-4-methyl-1H-imidazole

• ChemBase编号: 698485
• 分子式: C12H14N6S
• 平均质量: 274.34476
• 单一同位素质量: 274.10006548
• SMILES: n12c(sc(n1)c1c(nc[nH]1)C)nnc2C1CCCC1
• Canonical SMILES: Cc1nc[nH]c1c1nn2c(s1)nnc2C1CCCC1
• InChI: InChI=1S/C12H14N6S/c1-7-9(14-6-13-7)11-17-18-10(8-4-2-3-5-8)15-16-12(18)19-11/h6,8H,2-5H2,1H3,(H,13,14)
• InChIKey: VWYXESBFFAQKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-4-methyl-1H-imidazole
• IUPAC传统名: 4-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-5-methyl-3H-imidazole
• 别名: 3-cyclopentyl-6-(4-methyl-1H-imidazol-5-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• Acid pKa: 11.289078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4098064
• LogD (pH = 7.4): 1.5692875
• Log P: 1.5719154
• 摩尔折射率: 105.3926 cm^3
• 极化性: 27.528627 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.75
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 2