5-(2,3-dimethylphenyl)-1-ethyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 767350
• 分子式: C14H16N4
• 平均质量: 240.30364
• 单一同位素质量: 240.13749653
• SMILES: c12nc([nH]c1cnn2CC)c1c(c(ccc1)C)C
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1cccc(c1C)C
• InChI: InChI=1S/C14H16N4/c1-4-18-14-12(8-15-18)16-13(17-14)11-7-5-6-9(2)10(11)3/h5-8H,4H2,1-3H3,(H,16,17)
• InChIKey: DYARNDRLNKPALX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.331923
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0753503
• LogD (pH = 7.4): 3.1019576
• Log P: 3.106798
• 摩尔折射率: 94.0066 cm^3
• 极化性: 28.208363 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.11
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2