4-[1-(1-cyclopropylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-ethyl-1H-pyrazole

• ChemBase编号: 826655
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: c12nc(c3cn(nc3)CC)[nH]c2cnn1C(C1CC1)C
• Canonical SMILES: CCn1ncc(c1)c1[nH]c2c(n1)n(nc2)C(C1CC1)C
• InChI: InChI=1S/C14H18N6/c1-3-19-8-11(6-15-19)13-17-12-7-16-20(14(12)18-13)9(2)10-4-5-10/h6-10H,3-5H2,1-2H3,(H,17,18)
• InChIKey: ZPRMNSLLPCATAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-cyclopropylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1-ethyl-1H-pyrazole
• IUPAC传统名: 4-[1-(1-cyclopropylethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-1-ethylpyrazole
• 别名: 1-(1-cyclopropylethyl)-5-(1-ethyl-1H-pyrazol-4-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.802505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6932329
• LogD (pH = 7.4): 1.6900623
• Log P: 1.7049675
• 摩尔折射率: 109.1884 cm^3
• 极化性: 29.87025 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.41
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4