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

• ChemBase编号: 681696
• 分子式: C21H18N6
• 平均质量: 354.40782
• 单一同位素质量: 354.15929461
• SMILES: c12c(nc(c3c(nn(c3)C)c3ccccc3)[nH]2)n(nc1c1ccccc1)C
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)c1[nH]c2c(n1)n(nc2c1ccccc1)C
• InChI: InChI=1S/C21H18N6/c1-26-13-16(17(24-26)14-9-5-3-6-10-14)20-22-19-18(15-11-7-4-8-12-15)25-27(2)21(19)23-20/h3-13H,1-2H3,(H,22,23)
• InChIKey: JJCJTBIDKQGILJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.190418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.207829
• LogD (pH = 7.4): 4.16037
• Log P: 4.217159
• 摩尔折射率: 137.6074 cm^3
• 极化性: 43.443546 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: 4.4
• LOG S: -5.54
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5