2-(2-{1-cyclopentyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrrol-1-yl)-1,3-thiazole

• ChemBase编号: 710117
• 分子式: C16H16N6S
• 平均质量: 324.40344
• 单一同位素质量: 324.11571554
• SMILES: c12nc([nH]c1cnn2C1CCCC1)c1n(c2nccs2)ccc1
• Canonical SMILES: C1CCC(C1)n1ncc2c1nc([nH]2)c1cccn1c1nccs1
• InChI: InChI=1S/C16H16N6S/c1-2-5-11(4-1)22-15-12(10-18-22)19-14(20-15)13-6-3-8-21(13)16-17-7-9-23-16/h3,6-11H,1-2,4-5H2,(H,19,20)
• InChIKey: JSELJLOWNXOJFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-cyclopentyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1H-pyrrol-1-yl)-1,3-thiazole
• IUPAC传统名: 2-(2-{1-cyclopentyl-4H-pyrazolo[3,4-d]imidazol-5-yl}pyrrol-1-yl)-1,3-thiazole
• 别名: 1-cyclopentyl-5-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.908781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2902627
• LogD (pH = 7.4): 3.2906497
• Log P: 3.3024116
• 摩尔折射率: 119.9004 cm^3
• 极化性: 34.5372 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.76
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3