2-(5-tert-butyl-2H-1,2,3,4-tetrazol-2-yl)-N-{1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}acetamide

• ChemBase编号: 736597
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: c12c(c(nn1C)NC(=O)Cn1nc(nn1)C(C)(C)C)c(cc(n2)C)C
• Canonical SMILES: O=C(Nc1nn(c2c1c(C)cc(n2)C)C)Cn1nnc(n1)C(C)(C)C
• InChI: InChI=1S/C16H22N8O/c1-9-7-10(2)17-14-12(9)13(20-23(14)6)18-11(25)8-24-21-15(19-22-24)16(3,4)5/h7H,8H2,1-6H3,(H,18,20,25)
• InChIKey: HDNPKRQORASMHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-tert-butyl-2H-1,2,3,4-tetrazol-2-yl)-N-{1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}acetamide
• IUPAC传统名: 2-(5-tert-butyl-1,2,3,4-tetrazol-2-yl)-N-{1,4,6-trimethylpyrazolo[3,4-b]pyridin-3-yl}acetamide
• 别名: 2-(5-tert-butyl-2H-tetrazol-2-yl)-N-(1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.07095
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.019808
• LogD (pH = 7.4): 3.0197232
• Log P: 3.0198126
• 摩尔折射率: 118.8868 cm^3
• 极化性: 35.225716 Å^3
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.86
• 极化表面积: 103.41 Å^2
• 可自由旋转的化学键: 4