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

• ChemBase编号: 395858
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c12c(nc([nH]2)c2c(c(OC)ccc2)OC)n(nc1C1CC1)C
• Canonical SMILES: COc1c(OC)cccc1c1[nH]c2c(n1)n(nc2C1CC1)C
• InChI: InChI=1S/C16H18N4O2/c1-20-16-13(12(19-20)9-7-8-9)17-15(18-16)10-5-4-6-11(21-2)14(10)22-3/h4-6,9H,7-8H2,1-3H3,(H,17,18)
• InChIKey: POKCDDICBNGPRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.763372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3034031
• LogD (pH = 7.4): 2.3026574
• Log P: 2.318971
• 摩尔折射率: 104.0927 cm^3
• 极化性: 32.57007 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.42
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4