5-{1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-(2-methylphenyl)-1,3-thiazole

• ChemBase编号: 840493
• 分子式: C15H13N5S
• 平均质量: 295.36222
• 单一同位素质量: 295.08916644
• SMILES: c12nc(c3sc(nc3)c3c(C)cccc3)[nH]c1cnn2C
• Canonical SMILES: Cc1ccccc1c1ncc(s1)c1[nH]c2c(n1)n(nc2)C
• InChI: InChI=1S/C15H13N5S/c1-9-5-3-4-6-10(9)15-16-8-12(21-15)13-18-11-7-17-20(2)14(11)19-13/h3-8H,1-2H3,(H,18,19)
• InChIKey: GNRVYUMOEJZKSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-(2-methylphenyl)-1,3-thiazole
• IUPAC传统名: 5-{1-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-2-(2-methylphenyl)-1,3-thiazole
• 别名: 1-methyl-5-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.292637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9115639
• LogD (pH = 7.4): 2.8712125
• Log P: 2.9168377
• 摩尔折射率: 114.3109 cm^3
• 极化性: 32.655575 Å^3
• 极化表面积: 59.39 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: 3.41
• LOG S: -4.27
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2