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

• ChemBase编号: 708305
• 分子式: C12H16N6
• 平均质量: 244.29564
• 单一同位素质量: 244.14364454
• SMILES: c12nc(c3c(n(nc3)CC)C)[nH]c1cnn2CC
• Canonical SMILES: CCn1ncc(c1C)c1[nH]c2c(n1)n(nc2)CC
• InChI: InChI=1S/C12H16N6/c1-4-17-8(3)9(6-13-17)11-15-10-7-14-18(5-2)12(10)16-11/h6-7H,4-5H2,1-3H3,(H,15,16)
• InChIKey: PGWGGWZLCXVICG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.852219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0513791
• LogD (pH = 7.4): 1.0508306
• Log P: 1.0641844
• 摩尔折射率: 102.7259 cm^3
• 极化性: 26.83563 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.55
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6