1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 775730
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c12nc(sc1c(nn2C)C)N1CC(c2nc(no2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C17H24N6OS/c1-10(2)8-13-18-16(24-21-13)12-6-5-7-23(9-12)17-19-15-14(25-17)11(3)20-22(15)4/h10,12H,5-9H2,1-4H3
• InChIKey: RIKBVUDDDZQUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 5-[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8426483
• LogD (pH = 7.4): 3.8427439
• Log P: 3.842745
• 摩尔折射率: 109.8275 cm^3
• 极化性: 36.860893 Å^3
• 极化表面积: 72.87 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: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.88
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4