1-[(2-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]-1H-pyrazole

• ChemBase编号: 447316
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c12nc([nH]c1cnn2CC)c1c(Cn2nccc2)cccc1
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1ccccc1Cn1cccn1
• InChI: InChI=1S/C16H16N6/c1-2-22-16-14(10-18-22)19-15(20-16)13-7-4-3-6-12(13)11-21-9-5-8-17-21/h3-10H,2,11H2,1H3,(H,19,20)
• InChIKey: BLSMYVPPIGJGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]-1H-pyrazole
• IUPAC传统名: 1-[(2-{1-ethyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]pyrazole
• 别名: 1-ethyl-5-[2-(1H-pyrazol-1-ylmethyl)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.264618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2050645
• LogD (pH = 7.4): 2.2267687
• Log P: 2.2322884
• 摩尔折射率: 117.4402 cm^3
• 极化性: 32.8226 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: 2.63
• LOG S: -3.58
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5