5-(cyclohex-3-en-1-yl)-1-ethyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 414305
• 分子式: C12H16N4
• 平均质量: 216.28224
• 单一同位素质量: 216.13749653
• SMILES: c12nc([nH]c1cnn2CC)C1CC=CCC1
• Canonical SMILES: CCn1ncc2c1nc([nH]2)C1CCC=CC1
• InChI: InChI=1S/C12H16N4/c1-2-16-12-10(8-13-16)14-11(15-12)9-6-4-3-5-7-9/h3-4,8-9H,2,5-7H2,1H3,(H,14,15)
• InChIKey: NVOPKYOZEDPKMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.173496
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7576156
• LogD (pH = 7.4): 1.926439
• Log P: 1.9298302
• 摩尔折射率: 75.5821 cm^3
• 极化性: 24.38841 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: 2.85
• LOG S: -3.22
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2