4-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-(oxolane-2-carbonyl)piperidine

• ChemBase编号: 564867
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n12c(sc(n1)C1CCN(C(=O)C3OCCC3)CC1)nnc2C1CCCC1
• Canonical SMILES: O=C(C1CCCO1)N1CCC(CC1)c1sc2n(n1)c(nn2)C1CCCC1
• InChI: InChI=1S/C18H25N5O2S/c24-17(14-6-3-11-25-14)22-9-7-13(8-10-22)16-21-23-15(12-4-1-2-5-12)19-20-18(23)26-16/h12-14H,1-11H2
• InChIKey: BXEBJMXSUOTUMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-(oxolane-2-carbonyl)piperidine
• IUPAC传统名: 4-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-(oxolane-2-carbonyl)piperidine
• 别名: 3-cyclopentyl-6-[1-(tetrahydrofuran-2-ylcarbonyl)piperidin-4-yl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• Acid pKa: 19.953104
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8944589
• LogD (pH = 7.4): 1.8944609
• Log P: 1.8944609
• 摩尔折射率: 121.0451 cm^3
• 极化性: 37.576317 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.18
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 3