3-({5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine

• ChemBase编号: 554884
• 分子式: C21H19N7
• 平均质量: 369.42246
• 单一同位素质量: 369.17019364
• SMILES: c12nc([nH]c1cnn2Cc1cnccc1)c1cc(n2nc(cc2C)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)c1[nH]c2c(n1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C21H19N7/c1-14-9-15(2)28(26-14)18-7-3-6-17(10-18)20-24-19-12-23-27(21(19)25-20)13-16-5-4-8-22-11-16/h3-12H,13H2,1-2H3,(H,24,25)
• InChIKey: FPMBDFZTGAIBEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.278975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.481113
• LogD (pH = 7.4): 2.6392045
• Log P: 2.6466978
• 摩尔折射率: 129.7342 cm^3
• 极化性: 42.13281 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.59
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4