methyl 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-phenylpyrrolidine-3-carboxylate

• ChemBase编号: 603652
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c12nc(sc1c(nn2C)C)N1CC(C(=O)OC)(CC1)c1ccccc1
• Canonical SMILES: COC(=O)C1(CCN(C1)c1sc2c(n1)n(nc2C)C)c1ccccc1
• InChI: InChI=1S/C18H20N4O2S/c1-12-14-15(21(2)20-12)19-17(25-14)22-10-9-18(11-22,16(23)24-3)13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3
• InChIKey: DOWGAAURINTRMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0960941
• LogD (pH = 7.4): 3.0961695
• Log P: 3.0961704
• 摩尔折射率: 107.7196 cm^3
• 极化性: 37.116695 Å^3
• 极化表面积: 60.25 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: 2.7
• LOG S: -4.11
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4