5-(4-methanesulfonylphenyl)-1-methyl-3-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 862328
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: c12c(nc([nH]2)c2ccc(S(=O)(=O)C)cc2)n(nc1C(C)C)C
• Canonical SMILES: CC(c1nn(c2c1[nH]c(n2)c1ccc(cc1)S(=O)(=O)C)C)C
• InChI: InChI=1S/C15H18N4O2S/c1-9(2)12-13-15(19(3)18-12)17-14(16-13)10-5-7-11(8-6-10)22(4,20)21/h5-9H,1-4H3,(H,16,17)
• InChIKey: VBHWXMOOUKQVPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methanesulfonylphenyl)-1-methyl-3-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 3-isopropyl-5-(4-methanesulfonylphenyl)-1-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 3-isopropyl-1-methyl-5-[4-(methylsulfonyl)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.024456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9122254
• LogD (pH = 7.4): 1.9290795
• Log P: 1.938348
• 摩尔折射率: 106.9721 cm^3
• 极化性: 34.23776 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: 2.16
• LOG S: -3.37
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 3