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

• ChemBase编号: 634739
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c12nc([nH]c1cnn2Cc1cnccc1)c1c(OCC(=O)OC)cccc1
• Canonical SMILES: COC(=O)COc1ccccc1c1[nH]c2c(n1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C19H17N5O3/c1-26-17(25)12-27-16-7-3-2-6-14(16)18-22-15-10-21-24(19(15)23-18)11-13-5-4-8-20-9-13/h2-10H,11-12H2,1H3,(H,22,23)
• InChIKey: IJAURXHBIKLOSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.985565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5435832
• LogD (pH = 7.4): 1.6840794
• Log P: 1.696154
• 摩尔折射率: 118.9482 cm^3
• 极化性: 38.4806 Å^3
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.13
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 7