3-tert-butyl-5-(4-methanesulfonylphenyl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 727463
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c12c(nc([nH]2)c2ccc(S(=O)(=O)C)cc2)n(nc1C(C)(C)C)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1ccc(cc1)S(=O)(=O)C)C(C)(C)C
• InChI: InChI=1S/C16H20N4O2S/c1-16(2,3)13-12-15(20(4)19-13)18-14(17-12)10-6-8-11(9-7-10)23(5,21)22/h6-9H,1-5H3,(H,17,18)
• InChIKey: KFJOHQGLDANUFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-5-(4-methanesulfonylphenyl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 3-tert-butyl-5-(4-methanesulfonylphenyl)-1-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 3-tert-butyl-1-methyl-5-[4-(methylsulfonyl)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.995177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4687266
• LogD (pH = 7.4): 2.4844863
• Log P: 2.4943624
• 摩尔折射率: 111.4731 cm^3
• 极化性: 36.078167 Å^3
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.81
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 3