2-(3-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenoxy)acetamide

• ChemBase编号: 427493
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c12nc([nH]c1cnn2CC)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C14H15N5O2/c1-2-19-14-11(7-16-19)17-13(18-14)9-4-3-5-10(6-9)21-8-12(15)20/h3-7H,2,8H2,1H3,(H2,15,20)(H,17,18)
• InChIKey: PRAYOBNSNDWLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{1-ethyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenoxy)acetamide
• 别名: 2-[3-(1-ethyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 9.2677145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5659258
• LogD (pH = 7.4): 0.587839
• Log P: 0.59332454
• 摩尔折射率: 98.2942 cm^3
• 极化性: 30.225906 Å^3
• 极化表面积: 98.82 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: 1.55
• LOG S: -2.61
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 7