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

• ChemBase编号: 395668
• 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)NCc1nc(no1)C1CCCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1onc(n1)C1CCCCC1)C
• InChI: InChI=1S/C15H20N6OS/c1-9-12-14(21(2)19-9)18-15(23-12)16-8-11-17-13(20-22-11)10-6-4-3-5-7-10/h10H,3-8H2,1-2H3,(H,16,18)
• InChIKey: MHJSIYRFJBDWFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.294552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.115466
• LogD (pH = 7.4): 3.115955
• Log P: 3.1159668
• 摩尔折射率: 100.8751 cm^3
• 极化性: 33.271896 Å^3
• 极化表面积: 81.66 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.12
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4