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

• ChemBase编号: 709476
• 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)NC(c1n(cnn1)C1CCCC1)C
• Canonical SMILES: CC(c1nncn1C1CCCC1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H21N7S/c1-9-12-14(21(3)20-9)18-15(23-12)17-10(2)13-19-16-8-22(13)11-6-4-5-7-11/h8,10-11H,4-7H2,1-3H3,(H,17,18)
• InChIKey: BNAXSHIJPKJKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-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: 12.265791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7060215
• LogD (pH = 7.4): 1.70659
• Log P: 1.706603
• 摩尔折射率: 103.4072 cm^3
• 极化性: 34.066395 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: 2.32
• LOG S: -3.6
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 4