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

• ChemBase编号: 759183
• 分子式: C17H18N6S
• 平均质量: 338.43002
• 单一同位素质量: 338.13136561
• SMILES: n12c(sc(n1)c1c(c3n(ccn3)C)cccc1)nnc2CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)c1ccccc1c1nccn1C)C
• InChI: InChI=1S/C17H18N6S/c1-11(2)10-14-19-20-17-23(14)21-16(24-17)13-7-5-4-6-12(13)15-18-8-9-22(15)3/h4-9,11H,10H2,1-3H3
• InChIKey: ZMDNBSKBZSRZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl}-1H-imidazole
• IUPAC传统名: 1-methyl-2-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl}imidazole
• 别名: 3-isobutyl-6-[2-(1-methyl-1H-imidazol-2-yl)phenyl][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): 3.0196545
• LogD (pH = 7.4): 3.5169446
• Log P: 3.5321803
• 摩尔折射率: 138.0972 cm^3
• 极化性: 36.638157 Å^3
• 极化表面积: 60.9 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: 2.61
• LOG S: -3.9
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4