3,5-dimethyl-1-{2-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propyl}-1H-1,2,4-triazole

• ChemBase编号: 338785
• 分子式: C13H19N7S
• 平均质量: 305.40186
• 单一同位素质量: 305.14226464
• SMILES: n12c(sc(n1)C(Cn1nc(nc1C)C)C)nnc2C(C)C
• Canonical SMILES: Cc1nn(c(n1)C)CC(c1nn2c(s1)nnc2C(C)C)C
• InChI: InChI=1S/C13H19N7S/c1-7(2)11-15-16-13-20(11)18-12(21-13)8(3)6-19-10(5)14-9(4)17-19/h7-8H,6H2,1-5H3
• InChIKey: FWAXOXKJPVAXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{2-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-{3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propyl)-3,5-dimethyl-1,2,4-triazole
• 别名: 6-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-1-methylethyl]-3-isopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1148217
• LogD (pH = 7.4): 2.1157513
• Log P: 2.1157632
• 摩尔折射率: 115.8235 cm^3
• 极化性: 30.163397 Å^3
• 极化表面积: 73.79 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: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.49
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 4