5-[(2S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 572200
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c12nc(sc1c(nn2C)C)N1[C@H](c2nc(no2)C(C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)[C@@H]1CCCN1c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C15H20N6OS/c1-8(2)12-16-14(22-19-12)10-6-5-7-21(10)15-17-13-11(23-15)9(3)18-20(13)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1
• InChIKey: FZVKLIIMUTXFRM-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2S)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl]-3-isopropyl-1,2,4-oxadiazole
• 别名: 5-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-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): 3.521175
• LogD (pH = 7.4): 3.5212593
• Log P: 3.5212603
• 摩尔折射率: 100.3954 cm^3
• 极化性: 33.27218 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: 1.34
• LOG S: -2.77
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3