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

• ChemBase编号: 642904
• 分子式: C13H12N4O2
• 平均质量: 256.25998
• 单一同位素质量: 256.09602564
• SMILES: c12nc([nH]c1cnn2C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1[nH]c2c(n1)n(nc2)C
• InChI: InChI=1S/C13H12N4O2/c1-17-12-10(7-14-17)15-11(16-12)8-3-5-9(6-4-8)13(18)19-2/h3-7H,1-2H3,(H,15,16)
• InChIKey: SBZADONNOICJED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.219186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7004025
• LogD (pH = 7.4): 1.7205534
• Log P: 1.7266241
• 摩尔折射率: 91.2009 cm^3
• 极化性: 27.234514 Å^3
• 极化表面积: 72.8 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: 2.49
• LOG S: -3.2
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3