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

• ChemBase编号: 721344
• 分子式: C20H16N6
• 平均质量: 340.38124
• 单一同位素质量: 340.14364454
• SMILES: c12nc(c3c(nn(c3)C)c3ccccc3)[nH]c1cnn2c1ccccc1
• Canonical SMILES: Cn1nc(c(c1)c1nc2c([nH]1)cnn2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H16N6/c1-25-13-16(18(24-25)14-8-4-2-5-9-14)19-22-17-12-21-26(20(17)23-19)15-10-6-3-7-11-15/h2-13H,1H3,(H,22,23)
• InChIKey: AJCHWBQEZFFDHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.566707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.836368
• LogD (pH = 7.4): 3.8169622
• Log P: 3.8420413
• 摩尔折射率: 122.3015 cm^3
• 极化性: 40.960674 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: 4.24
• LOG S: -5.31
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4