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

• ChemBase编号: 689215
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c12nc(c3c(n(nc3C)c3ccccc3)C)[nH]c1cnn2C
• Canonical SMILES: Cc1nn(c(c1c1nc2c([nH]1)cnn2C)C)c1ccccc1
• InChI: InChI=1S/C16H16N6/c1-10-14(15-18-13-9-17-21(3)16(13)19-15)11(2)22(20-10)12-7-5-4-6-8-12/h4-9H,1-3H3,(H,18,19)
• InChIKey: XMBKCJZIXOVGSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.805864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1273823
• LogD (pH = 7.4): 2.1250932
• Log P: 2.139897
• 摩尔折射率: 107.2785 cm^3
• 极化性: 33.4429 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