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

• ChemBase编号: 366378
• 分子式: C16H17FN4OS
• 平均质量: 332.3957832
• 单一同位素质量: 332.1107104
• SMILES: c12nc(sc1c(nn2C)C)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H17FN4OS/c1-10-14-15(20(2)19-10)18-16(23-14)21-7-8-22-13(9-21)11-3-5-12(17)6-4-11/h3-6,13H,7-9H2,1-2H3
• InChIKey: MQRKAAUFVZZNQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(4-fluorophenyl)morpholine
• IUPAC传统名: 4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(4-fluorophenyl)morpholine
• 别名: 5-[2-(4-fluorophenyl)morpholin-4-yl]-1,3-dimethyl-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): 3.1843603
• LogD (pH = 7.4): 3.1844492
• Log P: 3.1844504
• 摩尔折射率: 98.3013 cm^3
• 极化性: 33.04959 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.73
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 2