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

• ChemBase编号: 752183
• 分子式: C14H13FN4S
• 平均质量: 288.3432232
• 单一同位素质量: 288.08449566
• SMILES: n12c(sc(n2)Cc2c(cc(cc2)F)C)nnc1C1CC1
• Canonical SMILES: Fc1ccc(c(c1)C)Cc1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C14H13FN4S/c1-8-6-11(15)5-4-10(8)7-12-18-19-13(9-2-3-9)16-17-14(19)20-12/h4-6,9H,2-3,7H2,1H3
• InChIKey: WBQWOTHCKCNIJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-6-[(4-fluoro-2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-cyclopropyl-6-[(4-fluoro-2-methylphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-cyclopropyl-6-(4-fluoro-2-methylbenzyl)[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): 3.338632
• LogD (pH = 7.4): 3.3386343
• Log P: 3.3386343
• 摩尔折射率: 98.0854 cm^3
• 极化性: 27.794048 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: 2.54
• LOG S: -3.47
• 极化表面积: 43.08 Å^2
• 可自由旋转的化学键: 3