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

• ChemBase编号: 405175
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c12c(c(nn2C)C)sc(n1)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C15H20N6OS/c1-9-12-13(21(2)19-9)18-15(23-12)16-8-7-11-17-14(22-20-11)10-5-3-4-6-10/h10H,3-8H2,1-2H3,(H,16,18)
• InChIKey: JBUUPQGSAZNQKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.885956
• LogD (pH = 7.4): 2.886501
• Log P: 2.886508
• 摩尔折射率: 100.9735 cm^3
• 极化性: 33.197807 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.79
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5