1,3-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 606314
• 分子式: C13H12F3N5S
• 平均质量: 327.3280896
• 单一同位素质量: 327.07655107
• SMILES: c12c(c(nn2C)C)sc(n1)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NC(C(F)(F)F)c1cccnc1)C
• InChI: InChI=1S/C13H12F3N5S/c1-7-9-11(21(2)20-7)19-12(22-9)18-10(13(14,15)16)8-4-3-5-17-6-8/h3-6,10H,1-2H3,(H,18,19)
• InChIKey: BFXIVHBNSYTIOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.665227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3004513
• LogD (pH = 7.4): 2.3396177
• Log P: 2.362407
• 摩尔折射率: 88.0688 cm^3
• 极化性: 28.190668 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 2.72
• LOG S: -2.61
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4