1-[2-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 396575
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c12nc(sc1c(nn2C)C)N1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C17H25N5OS/c1-12-15-16(20(2)19-12)18-17(24-15)22-10-4-3-6-13(22)8-11-21-9-5-7-14(21)23/h13H,3-11H2,1-2H3
• InChIKey: PJSBIWRNDKCLOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-{2-[1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-2-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9185518
• LogD (pH = 7.4): 1.9186423
• Log P: 1.9186435
• 摩尔折射率: 106.5908 cm^3
• 极化性: 36.454994 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.05
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4