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

• ChemBase编号: 610970
• 分子式: C15H14N6S
• 平均质量: 310.37686
• 单一同位素质量: 310.10006548
• SMILES: n12c(sc(n1)c1n3c(nc1)cccc3)nnc2C1CCCC1
• Canonical SMILES: C1CCC(C1)c1nnc2n1nc(s2)c1cnc2n1cccc2
• InChI: InChI=1S/C15H14N6S/c1-2-6-10(5-1)13-17-18-15-21(13)19-14(22-15)11-9-16-12-7-3-4-8-20(11)12/h3-4,7-10H,1-2,5-6H2
• InChIKey: YUJYETAMXUBFDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-6-{imidazo[1,2-a]pyridin-3-yl}-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-cyclopentyl-6-{imidazo[1,2-a]pyridin-3-yl}-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-(3-cyclopentyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)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): 2.2306285
• LogD (pH = 7.4): 2.343623
• Log P: 2.3453188
• 摩尔折射率: 117.7247 cm^3
• 极化性: 31.885471 Å^3
• 极化表面积: 60.38 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: 0
• Log P: 3.51
• LOG S: -4.46
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 2