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

• ChemBase编号: 774992
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C15H20N6OS/c1-9-13-14(20(3)18-9)17-15(23-13)21-6-4-11(5-7-21)8-12-16-10(2)19-22-12/h11H,4-8H2,1-3H3
• InChIKey: SECGCNOLEFYFRO-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}-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 1,3-dimethyl-5-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-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): 2.5110762
• LogD (pH = 7.4): 2.5111728
• Log P: 2.511174
• 摩尔折射率: 100.7801 cm^3
• 极化性: 33.198807 Å^3
• 极化表面积: 72.87 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: 1.21
• LOG S: -2.66
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3