5-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-(2-methylpropyl)piperidin-2-one

• ChemBase编号: 581015
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: n12c(sc(n1)C1CN(C(=O)CC1)CC(C)C)nnc2C1CCCC1
• Canonical SMILES: CC(CN1CC(CCC1=O)c1nn2c(s1)nnc2C1CCCC1)C
• InChI: InChI=1S/C17H25N5OS/c1-11(2)9-21-10-13(7-8-14(21)23)16-20-22-15(12-5-3-4-6-12)18-19-17(22)24-16/h11-13H,3-10H2,1-2H3
• InChIKey: PILHMYGKQORIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-(2-methylpropyl)piperidin-2-one
• IUPAC传统名: 5-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-(2-methylpropyl)piperidin-2-one
• 别名: 5-(3-cyclopentyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-isobutylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6722426
• LogD (pH = 7.4): 2.6722448
• Log P: 2.6722448
• 摩尔折射率: 116.2499 cm^3
• 极化性: 35.73088 Å^3
• 极化表面积: 63.39 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: 2.8
• LOG S: -4.12
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 4