1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-[(2-methylphenyl)methoxy]azetidine

• ChemBase编号: 675285
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c12nc(sc1c(nn2C)C)N1CC(C1)OCc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1COC1CN(C1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H20N4OS/c1-11-6-4-5-7-13(11)10-22-14-8-21(9-14)17-18-16-15(23-17)12(2)19-20(16)3/h4-7,14H,8-10H2,1-3H3
• InChIKey: ZYJXTAOMTCOOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-[(2-methylphenyl)methoxy]azetidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-[(2-methylphenyl)methoxy]azetidine
• 别名: 1,3-dimethyl-5-{3-[(2-methylbenzyl)oxy]azetidin-1-yl}-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5550797
• LogD (pH = 7.4): 3.5551686
• Log P: 3.5551698
• 摩尔折射率: 103.1261 cm^3
• 极化性: 35.10954 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.92
• LOG S: -4.09
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4