1,3-dimethyl-5-[1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole

• ChemBase编号: 840134
• 分子式: C12H16N6
• 平均质量: 244.29564
• 单一同位素质量: 244.14364454
• SMILES: c12nc(c3n(nc(c3)C)C)[nH]c1cnn2C(C)C
• Canonical SMILES: Cc1nn(c(c1)c1[nH]c2c(n1)n(nc2)C(C)C)C
• InChI: InChI=1S/C12H16N6/c1-7(2)18-12-9(6-13-18)14-11(15-12)10-5-8(3)16-17(10)4/h5-7H,1-4H3,(H,14,15)
• InChIKey: SDBLEWMHLKIFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-[1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole
• IUPAC传统名: 5-{1-isopropyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-1,3-dimethylpyrazole
• 别名: 5-(1,3-dimethyl-1H-pyrazol-5-yl)-1-isopropyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.752601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96711934
• LogD (pH = 7.4): 0.959143
• Log P: 0.9757615
• 摩尔折射率: 101.7154 cm^3
• 极化性: 26.828072 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: 2.12
• LOG S: -2.8
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2