1,3-dimethyl-N-[(2,3,4,5-tetrafluorophenyl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 835279
• 分子式: C13H10F4N4S
• 平均质量: 330.3039128
• 单一同位素质量: 330.05623022
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1c(c(c(c(c1)F)F)F)F
• Canonical SMILES: Fc1cc(CNc2nc3c(s2)c(nn3C)C)c(c(c1F)F)F
• InChI: InChI=1S/C13H10F4N4S/c1-5-11-12(21(2)20-5)19-13(22-11)18-4-6-3-7(14)9(16)10(17)8(6)15/h3H,4H2,1-2H3,(H,18,19)
• InChIKey: KELYJXPAHUNHJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(2,3,4,5-tetrafluorophenyl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-[(2,3,4,5-tetrafluorophenyl)methyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-(2,3,4,5-tetrafluorobenzyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 13.957191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1355135
• LogD (pH = 7.4): 3.1360173
• Log P: 3.1360238
• 摩尔折射率: 85.971 cm^3
• 极化性: 26.933865 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.19
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 3