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

• ChemBase编号: 674262
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c12nc(c3c(nn(c3C)C)C)[nH]c1cnn2c1ccccc1
• Canonical SMILES: Cc1nn(c(c1c1nc2c([nH]1)cnn2c1ccccc1)C)C
• InChI: InChI=1S/C16H16N6/c1-10-14(11(2)21(3)20-10)15-18-13-9-17-22(16(13)19-15)12-7-5-4-6-8-12/h4-9H,1-3H3,(H,18,19)
• InChIKey: MSODANXQLBGHAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.6998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1324651
• LogD (pH = 7.4): 2.1212177
• Log P: 2.139897
• 摩尔折射率: 107.2785 cm^3
• 极化性: 33.44216 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.62
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5