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

• ChemBase编号: 644713
• 分子式: C15H14N6
• 平均质量: 278.31186
• 单一同位素质量: 278.12799448
• SMILES: c12c([nH]c(n1)c1cn(nc1)c1ccccc1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C15H14N6/c1-10-13-15(20(2)19-10)18-14(17-13)11-8-16-21(9-11)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,17,18)
• InChIKey: VJHKSWQFPBPRQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.682043
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9269537
• LogD (pH = 7.4): 1.9208256
• Log P: 1.9403359
• 摩尔折射率: 102.1288 cm^3
• 极化性: 31.678617 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: 3.01
• LOG S: -3.8
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4