2-{4-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}ethan-1-ol

• ChemBase编号: 856650
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C17H16N4O2S/c22-7-8-23-13-5-3-12(4-6-13)16-19-15-10-18-21(17(15)20-16)11-14-2-1-9-24-14/h1-6,9-10,22H,7-8,11H2,(H,19,20)
• InChIKey: YSOIPDNLMFJOBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenoxy}ethanol
• 别名: 2-{4-[1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 9.369287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4802532
• LogD (pH = 7.4): 2.5082366
• Log P: 2.5127285
• 摩尔折射率: 113.4336 cm^3
• 极化性: 36.034187 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7