3-methyl-1-phenyl-5-(2,4,5-trimethoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 529465
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c([nH]c(n1)c1c(cc(c(c1)OC)OC)OC)c(nn2c1ccccc1)C
• Canonical SMILES: COc1cc(OC)c(cc1c1[nH]c2c(n1)n(nc2C)c1ccccc1)OC
• InChI: InChI=1S/C20H20N4O3/c1-12-18-20(24(23-12)13-8-6-5-7-9-13)22-19(21-18)14-10-16(26-3)17(27-4)11-15(14)25-2/h5-11H,1-4H3,(H,21,22)
• InChIKey: RFSSZKVYIAXGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-phenyl-5-(2,4,5-trimethoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 3-methyl-1-phenyl-5-(2,4,5-trimethoxyphenyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 3-methyl-1-phenyl-5-(2,4,5-trimethoxyphenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.780038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0299518
• LogD (pH = 7.4): 3.02382
• Log P: 3.039462
• 摩尔折射率: 112.615 cm^3
• 极化性: 40.645203 Å^3
• 极化表面积: 74.19 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: 1
• Log P: 3.93
• LOG S: -5.21
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9