6-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 342631
• 分子式: C14H14N6S
• 平均质量: 298.36616
• 单一同位素质量: 298.10006548
• SMILES: n12c(sc(n1)Cc1n3c(nc1)cccc3)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)Cc1cnc2n1cccc2
• InChI: InChI=1S/C14H14N6S/c1-2-5-12-16-17-14-20(12)18-13(21-14)8-10-9-15-11-6-3-4-7-19(10)11/h3-4,6-7,9H,2,5,8H2,1H3
• InChIKey: FIFGOHDUGUIVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 6-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-[(3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0059791
• LogD (pH = 7.4): 1.7129261
• Log P: 1.754124
• 摩尔折射率: 104.4124 cm^3
• 极化性: 30.019814 Å^3
• 极化表面积: 60.38 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: 2.25
• LOG S: -3.3
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 4