4-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1,5-dimethyl-1H-pyrazole

• ChemBase编号: 457099
• 分子式: C11H14N6
• 平均质量: 230.26906
• 单一同位素质量: 230.12799448
• SMILES: c12nc(c3c(n(nc3)C)C)[nH]c1cnn2CC
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1cnn(c1C)C
• InChI: InChI=1S/C11H14N6/c1-4-17-11-9(6-13-17)14-10(15-11)8-5-12-16(3)7(8)2/h5-6H,4H2,1-3H3,(H,14,15)
• InChIKey: XVFLEHAXUSTASW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.853024
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6945527
• LogD (pH = 7.4): 0.6940464
• Log P: 0.7073765
• 摩尔折射率: 97.9773 cm^3
• 极化性: 24.994547 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.99
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5