3-(2,5-dimethoxyphenyl)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine

• ChemBase编号: 316132
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c12nc(sc1c(nn2C)C)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1sc2c(n1)n(nc2C)C)OC
• InChI: InChI=1S/C18H22N4O2S/c1-11-16-17(21(2)20-11)19-18(25-16)22-8-7-12(10-22)14-9-13(23-3)5-6-15(14)24-4/h5-6,9,12H,7-8,10H2,1-4H3
• InChIKey: JNDFOQPQVUMRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine
• 别名: 5-[3-(2,5-dimethoxyphenyl)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): 3.065146
• LogD (pH = 7.4): 3.0652392
• Log P: 3.0652404
• 摩尔折射率: 109.7616 cm^3
• 极化性: 37.626175 Å^3
• 极化表面积: 52.41 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.21
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4