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

• ChemBase编号: 533202
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c12nc(c3n(nc(c3)C)C)[nH]c2cnn1C(c1ccccc1)C
• Canonical SMILES: Cc1nn(c(c1)c1[nH]c2c(n1)n(nc2)C(c1ccccc1)C)C
• InChI: InChI=1S/C17H18N6/c1-11-9-15(22(3)21-11)16-19-14-10-18-23(17(14)20-16)12(2)13-7-5-4-6-8-13/h4-10,12H,1-3H3,(H,19,20)
• InChIKey: ZBITZVLUBBOXEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.74143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3353434
• LogD (pH = 7.4): 2.3263958
• Log P: 2.3434267
• 摩尔折射率: 121.5794 cm^3
• 极化性: 34.588192 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: 3.36
• LOG S: -4.31
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3