6-[1-(4-chloro-2-methylphenoxy)ethyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 745383
• 分子式: C15H15ClN4OS
• 平均质量: 334.8238
• 单一同位素质量: 334.0655098
• SMILES: n12c(sc(n1)C(Oc1c(cc(cc1)Cl)C)C)nnc2C1CC1
• Canonical SMILES: Clc1ccc(c(c1)C)OC(c1nn2c(s1)nnc2C1CC1)C
• InChI: InChI=1S/C15H15ClN4OS/c1-8-7-11(16)5-6-12(8)21-9(2)14-19-20-13(10-3-4-10)17-18-15(20)22-14/h5-7,9-10H,3-4H2,1-2H3
• InChIKey: ATGBBSBRBVZMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-chloro-2-methylphenoxy)ethyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 6-[1-(4-chloro-2-methylphenoxy)ethyl]-3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 6-[1-(4-chloro-2-methylphenoxy)ethyl]-3-cyclopropyl[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): 4.051303
• LogD (pH = 7.4): 4.0513053
• Log P: 4.0513053
• 摩尔折射率: 108.4079 cm^3
• 极化性: 32.602367 Å^3
• 极化表面积: 52.31 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: 3.37
• LOG S: -4.52
• 极化表面积: 52.31 Å^2
• 可自由旋转的化学键: 4