6-[(5-fluoro-2-methylphenyl)methyl]-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 516285
• 分子式: C14H15FN4S
• 平均质量: 290.3591032
• 单一同位素质量: 290.10014572
• SMILES: n12c(sc(n2)Cc2c(ccc(c2)F)C)nnc1C(C)C
• Canonical SMILES: Fc1ccc(c(c1)Cc1nn2c(s1)nnc2C(C)C)C
• InChI: InChI=1S/C14H15FN4S/c1-8(2)13-16-17-14-19(13)18-12(20-14)7-10-6-11(15)5-4-9(10)3/h4-6,8H,7H2,1-3H3
• InChIKey: QYXRYUYLNRVIJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-fluoro-2-methylphenyl)methyl]-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 6-[(5-fluoro-2-methylphenyl)methyl]-3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 6-(5-fluoro-2-methylbenzyl)-3-isopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.802358
• LogD (pH = 7.4): 3.8023603
• Log P: 3.8023603
• 摩尔折射率: 99.8876 cm^3
• 极化性: 28.506044 Å^3
• 极化表面积: 43.08 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: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.26
• 极化表面积: 43.08 Å^2
• 可自由旋转的化学键: 3