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

• ChemBase编号: 493649
• 分子式: C15H21N7S
• 平均质量: 331.43914
• 单一同位素质量: 331.15791471
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1nncn1C1CCCCC1)C
• InChI: InChI=1S/C15H21N7S/c1-10-13-14(21(2)20-10)18-15(23-13)16-8-12-19-17-9-22(12)11-6-4-3-5-7-11/h9,11H,3-8H2,1-2H3,(H,16,18)
• InChIKey: NKTCUCNDEHVGIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.784799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5818025
• LogD (pH = 7.4): 1.5823982
• Log P: 1.5824075
• 摩尔折射率: 103.5143 cm^3
• 极化性: 34.06654 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.79
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4