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

• ChemBase编号: 610349
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c12nc(sc1c(nn2C)C)N1C(c2nc(no2)CCOC)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H22N6O2S/c1-10-13-14(21(2)19-10)18-16(25-13)22-8-5-4-6-11(22)15-17-12(20-24-15)7-9-23-3/h11H,4-9H2,1-3H3
• InChIKey: VWLANIZIKRTPDD-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}-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 5-{2-[3-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.716993
• LogD (pH = 7.4): 2.7170775
• Log P: 2.7170787
• 摩尔折射率: 106.9478 cm^3
• 极化性: 35.835045 Å^3
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.72
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 5