2-ethoxy-6-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenol

• ChemBase编号: 401567
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1c(c(OCC)ccc1)O
• Canonical SMILES: CCOc1cccc(c1O)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C17H16N4O2S/c1-2-23-14-7-3-6-12(15(14)22)16-19-13-9-18-21(17(13)20-16)10-11-5-4-8-24-11/h3-9,22H,2,10H2,1H3,(H,19,20)
• InChIKey: OVUADLYBGVIJSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenol
• IUPAC传统名: 2-ethoxy-6-[1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenol
• 别名: 2-ethoxy-6-[1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]phenol

理论计算性质

JChem

• Acid pKa: 8.728084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.242235
• LogD (pH = 7.4): 3.2374587
• Log P: 3.256073
• 摩尔折射率: 113.8708 cm^3
• 极化性: 36.029045 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.51
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 7