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

• ChemBase编号: 568142
• 分子式: C17H17FN4OS
• 平均质量: 344.4064832
• 单一同位素质量: 344.1107104
• SMILES: n12c(sc(n1)C1(c3ccc(cc3)F)CCOCC1)nnc2C1CC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOCC1)c1sc2n(n1)c(nn2)C1CC1
• InChI: InChI=1S/C17H17FN4OS/c18-13-5-3-12(4-6-13)17(7-9-23-10-8-17)15-21-22-14(11-1-2-11)19-20-16(22)24-15/h3-6,11H,1-2,7-10H2
• InChIKey: MBZDJWFCORPTJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-6-[4-(4-fluorophenyl)oxan-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-cyclopropyl-6-[4-(4-fluorophenyl)oxan-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-cyclopropyl-6-[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl][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): 3.101695
• LogD (pH = 7.4): 3.1016972
• Log P: 3.1016972
• 摩尔折射率: 122.1634 cm^3
• 极化性: 33.374702 Å^3
• 极化表面积: 52.31 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.65
• 极化表面积: 52.31 Å^2
• 可自由旋转的化学键: 3