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

• ChemBase编号: 561873
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: c12nc(c3cn(nc3)c3cc(c(cc3)C)C)[nH]c1cnn2CC
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H18N6/c1-4-22-17-15(9-19-22)20-16(21-17)13-8-18-23(10-13)14-6-5-11(2)12(3)7-14/h5-10H,4H2,1-3H3,(H,20,21)
• InChIKey: UYMTZJYZIOEPQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.794765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1805522
• LogD (pH = 7.4): 3.1774476
• Log P: 3.1926165
• 摩尔折射率: 112.3683 cm^3
• 极化性: 35.29066 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: 4.22
• LOG S: -5.04
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3