6-[4-(4-fluorophenyl)oxan-4-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 315705
• 分子式: C17H19FN4OS
• 平均质量: 346.4223632
• 单一同位素质量: 346.12636047
• SMILES: n12c(sc(n1)C1(c3ccc(cc3)F)CCOCC1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)C1(CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4OS/c1-2-3-14-19-20-16-22(14)21-15(24-16)17(8-10-23-11-9-17)12-4-6-13(18)7-5-12/h4-7H,2-3,8-11H2,1H3
• InChIKey: RUEZZJZOMLVYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-fluorophenyl)oxan-4-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 6-[4-(4-fluorophenyl)oxan-4-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 6-[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]-3-propyl[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): 3.4670026
• LogD (pH = 7.4): 3.4670055
• Log P: 3.4670055
• 摩尔折射率: 123.9921 cm^3
• 极化性: 34.08655 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: 3.36
• LOG S: -4.59
• 极化表面积: 52.31 Å^2
• 可自由旋转的化学键: 4