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

• ChemBase编号: 700933
• 分子式: C15H13N5S
• 平均质量: 295.36222
• 单一同位素质量: 295.08916644
• SMILES: c12c(nc([nH]2)c2sc(nc2)C)n(nc1c1ccccc1)C
• Canonical SMILES: Cc1ncc(s1)c1[nH]c2c(n1)n(nc2c1ccccc1)C
• InChI: InChI=1S/C15H13N5S/c1-9-16-8-11(21-9)14-17-13-12(10-6-4-3-5-7-10)19-20(2)15(13)18-14/h3-8H,1-2H3,(H,17,18)
• InChIKey: WVGBVCPISUCMEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8315034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5284498
• LogD (pH = 7.4): 2.4171927
• Log P: 2.5347865
• 摩尔折射率: 103.373 cm^3
• 极化性: 33.335785 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: 3.71
• LOG S: -4.52
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2