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

• ChemBase编号: 657796
• 分子式: C15H14N6
• 平均质量: 278.31186
• 单一同位素质量: 278.12799448
• SMILES: c12nc(c3cn(nc3)c3cc(ccc3)C)[nH]c1cnn2C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)c1[nH]c2c(n1)n(nc2)C
• InChI: InChI=1S/C15H14N6/c1-10-4-3-5-12(6-10)21-9-11(7-17-21)14-18-13-8-16-20(2)15(13)19-14/h3-9H,1-2H3,(H,18,19)
• InChIKey: FTCMQLULUKOWQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.802082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3097832
• LogD (pH = 7.4): 2.3074565
• Log P: 2.322387
• 摩尔折射率: 102.5785 cm^3
• 极化性: 31.681072 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: 3.24
• LOG S: -4.0
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4