6-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 562671
• 分子式: C15H16N6S
• 平均质量: 312.39274
• 单一同位素质量: 312.11571554
• SMILES: n12c(sc(n2)Cc2n3c(nc2)c(ccc3)C)nnc1C(C)C
• Canonical SMILES: CC(c1nnc2n1nc(s2)Cc1cnc2n1cccc2C)C
• InChI: InChI=1S/C15H16N6S/c1-9(2)13-17-18-15-21(13)19-12(22-15)7-11-8-16-14-10(3)5-4-6-20(11)14/h4-6,8-9H,7H2,1-3H3
• InChIKey: FTXORIIJJWEGQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-isopropyl-6-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-[(3-isopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-8-methylimidazo[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): 1.511804
• LogD (pH = 7.4): 2.2957678
• Log P: 2.365963
• 摩尔折射率: 109.4271 cm^3
• 极化性: 31.778238 Å^3
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.63
• 极化表面积: 60.38 Å^2
• 可自由旋转的化学键: 3