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

• ChemBase编号: 794050
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c12c([nH]c(n1)c1c(OCC(=O)OC)cccc1)c(nn2c1ccccc1)C
• Canonical SMILES: COC(=O)COc1ccccc1c1[nH]c2c(n1)n(nc2C)c1ccccc1
• InChI: InChI=1S/C20H18N4O3/c1-13-18-20(24(23-13)14-8-4-3-5-9-14)22-19(21-18)15-10-6-7-11-16(15)27-12-17(25)26-2/h3-11H,12H2,1-2H3,(H,21,22)
• InChIKey: BYZPGSQFFHERMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7632475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9692223
• LogD (pH = 7.4): 2.962443
• Log P: 2.9786818
• 摩尔折射率: 110.5423 cm^3
• 极化性: 40.055622 Å^3
• 极化表面积: 82.03 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: 1
• Log P: 3.79
• LOG S: -5.08
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8