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

• ChemBase编号: 544489
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c12c(nc([nH]2)c2c(OCC(=O)N)cccc2)n(nc1c1cnccc1)C
• Canonical SMILES: NC(=O)COc1ccccc1c1[nH]c2c(n1)n(nc2c1cccnc1)C
• InChI: InChI=1S/C18H16N6O2/c1-24-18-16(15(23-24)11-5-4-8-20-9-11)21-17(22-18)12-6-2-3-7-13(12)26-10-14(19)25/h2-9H,10H2,1H3,(H2,19,25)(H,21,22)
• InChIKey: NZAWSFUIYQQARJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.489093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0242451
• LogD (pH = 7.4): 1.0218729
• Log P: 1.0519198
• 摩尔折射率: 116.1529 cm^3
• 极化性: 38.445507 Å^3
• 极化表面积: 111.71 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: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.67
• 极化表面积: 111.71 Å^2
• 可自由旋转的化学键: 7