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

• ChemBase编号: 376900
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c12nc([nH]c1cnn2Cc1ccncc1)c1c(OCC(=O)N)cccc1
• Canonical SMILES: NC(=O)COc1ccccc1c1[nH]c2c(n1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C18H16N6O2/c19-16(25)11-26-15-4-2-1-3-13(15)17-22-14-9-21-24(18(14)23-17)10-12-5-7-20-8-6-12/h1-9H,10-11H2,(H2,19,25)(H,22,23)
• InChIKey: IUIIBJYSLXQHPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.986211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57351726
• LogD (pH = 7.4): 0.73091125
• Log P: 0.7433173
• 摩尔折射率: 116.0013 cm^3
• 极化性: 37.07922 Å^3
• 极化表面积: 111.71 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: 5
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.07
• 极化表面积: 111.71 Å^2
• 可自由旋转的化学键: 6