N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-5-ethyl-1-methyl-1H-1,2,4-triazol-3-amine

• ChemBase编号: 339645
• 分子式: C11H15N7S
• 平均质量: 277.3487
• 单一同位素质量: 277.11096452
• SMILES: c12c(c(nn2C)C)sc(n1)Nc1nc(n(n1)C)CC
• Canonical SMILES: CCc1nc(nn1C)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C11H15N7S/c1-5-7-12-10(16-17(7)3)14-11-13-9-8(19-11)6(2)15-18(9)4/h5H2,1-4H3,(H,13,14,16)
• InChIKey: BKSCUZWOTXCKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-5-ethyl-1-methyl-1H-1,2,4-triazol-3-amine
• IUPAC传统名: N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-5-ethyl-1-methyl-1,2,4-triazol-3-amine
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 3.8188672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6953993
• LogD (pH = 7.4): 0.44432092
• Log P: 2.0516176
• 摩尔折射率: 95.8763 cm^3
• 极化性: 27.372252 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.51
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 3