5,7-dimethyl-6-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase编号: 836952
• 分子式: C15H18N8S
• 平均质量: 342.42202
• 单一同位素质量: 342.13751362
• SMILES: n12c(sc(n1)CCc1c(n3c(nc1C)ncn3)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C15H18N8S/c1-4-5-12-19-20-15-23(12)21-13(24-15)7-6-11-9(2)18-14-16-8-17-22(14)10(11)3/h8H,4-7H2,1-3H3
• InChIKey: MRNJQVYVJZDQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-6-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC传统名: 5,7-dimethyl-6-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• 别名: 5,7-dimethyl-6-[2-(3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.062621
• LogD (pH = 7.4): 2.0626261
• Log P: 2.0626264
• 摩尔折射率: 126.5456 cm^3
• 极化性: 33.592804 Å^3
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.02
• 极化表面积: 86.16 Å^2
• 可自由旋转的化学键: 5