2-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-methyl-1H-1,3-benzodiazole

• ChemBase编号: 647826
• 分子式: C14H14N6
• 平均质量: 266.30116
• 单一同位素质量: 266.12799448
• SMILES: c12nc(c3nc4c(n3C)cccc4)[nH]c1cnn2CC
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C14H14N6/c1-3-20-13-10(8-15-20)16-12(18-13)14-17-9-6-4-5-7-11(9)19(14)2/h4-8H,3H2,1-2H3,(H,16,18)
• InChIKey: HBIFNVNLPVNRRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9533134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9591324
• LogD (pH = 7.4): 1.8748691
• Log P: 1.9674343
• 摩尔折射率: 107.6968 cm^3
• 极化性: 30.075005 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: 2.74
• LOG S: -4.59
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4