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

• ChemBase编号: 776137
• 分子式: C17H18N6S
• 平均质量: 338.43002
• 单一同位素质量: 338.13136561
• SMILES: n12c(sc(n2)CCc2nc3n(c2)cccc3)nnc1C1CCCC1
• Canonical SMILES: C1CCC(C1)c1nnc2n1nc(s2)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H18N6S/c1-2-6-12(5-1)16-19-20-17-23(16)21-15(24-17)9-8-13-11-22-10-4-3-7-14(22)18-13/h3-4,7,10-12H,1-2,5-6,8-9H2
• InChIKey: BSDHYSFNBHOKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-6-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-cyclopentyl-6-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 2-[2-(3-cyclopentyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]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): 1.8140793
• LogD (pH = 7.4): 2.6362395
• Log P: 2.6764367
• 摩尔折射率: 116.0854 cm^3
• 极化性: 34.73002 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: 3.1
• LOG S: -4.32
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 4