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

• ChemBase编号: 763590
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: c12nc(sc1c(nn2C)C)N1[C@H](c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)[C@@H]1CCCN1c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H20N6O2S/c1-9-12-13(20(2)18-9)17-15(24-12)21-7-4-5-10(21)14-16-11(19-23-14)6-8-22-3/h10H,4-8H2,1-3H3/t10-/m0/s1
• InChIKey: JBSRGUFBPKTDGD-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-(2-methoxyethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(2S)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
• 别名: 5-{(2S)-2-[3-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.296754
• LogD (pH = 7.4): 2.2968383
• Log P: 2.2968395
• 摩尔折射率: 102.3468 cm^3
• 极化性: 34.00762 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: 0.47
• LOG S: -2.14
• 极化表面积: 82.1 Å^2
• 可自由旋转的化学键: 5