2-methyl-1-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1H-imidazole

• ChemBase编号: 658589
• 分子式: C13H18N6S
• 平均质量: 290.38722
• 单一同位素质量: 290.13136561
• SMILES: n12c(sc(n2)CCn2c(ncc2)C)nnc1CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)CCn1ccnc1C)C
• InChI: InChI=1S/C13H18N6S/c1-9(2)8-11-15-16-13-19(11)17-12(20-13)4-6-18-7-5-14-10(18)3/h5,7,9H,4,6,8H2,1-3H3
• InChIKey: XHZZFWKPFQWPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1H-imidazole
• IUPAC传统名: 2-methyl-1-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}imidazole
• 别名: 3-isobutyl-6-[2-(2-methyl-1H-imidazol-1-yl)ethyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6278208
• LogD (pH = 7.4): 1.3964484
• Log P: 1.6403569
• 摩尔折射率: 100.9737 cm^3
• 极化性: 29.258406 Å^3
• 极化表面积: 60.9 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.73
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 5