3-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-3-yl)propanamide

• ChemBase编号: 613690
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c12nc(sc1c(nn2C)C)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H21N5OS/c1-9-12-13(18(2)17-9)16-14(21-12)19-7-3-4-10(8-19)5-6-11(15)20/h10H,3-8H2,1-2H3,(H2,15,20)
• InChIKey: HCGFHGVIFUSIDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.896439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4532056
• LogD (pH = 7.4): 1.4532994
• Log P: 1.4533006
• 摩尔折射率: 94.0308 cm^3
• 极化性: 31.669928 Å^3
• 极化表面积: 77.04 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: 1
• Log P: 0.57
• LOG S: -1.93
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4