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

• ChemBase编号: 759662
• 分子式: C20H16N6
• 平均质量: 340.38124
• 单一同位素质量: 340.14364454
• SMILES: c12c(nc([nH]2)c2c(n[nH]c2)c2ccccc2)n(nc1c1ccccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1c[nH]nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H16N6/c1-26-20-18(17(25-26)14-10-6-3-7-11-14)22-19(23-20)15-12-21-24-16(15)13-8-4-2-5-9-13/h2-12H,1H3,(H,21,24)(H,22,23)
• InChIKey: ORSBKBMYMFIDLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.198191
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0840545
• LogD (pH = 7.4): 4.0376177
• Log P: 4.0934825
• 摩尔折射率: 122.3914 cm^3
• 极化性: 41.682243 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 4.36
• LOG S: -5.41
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4