2-[1-(2-hydroxybutyl)-5-{4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-6-yl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 382854
• 分子式: C15H19N7O3
• 平均质量: 345.35646
• 单一同位素质量: 345.1549375
• SMILES: c1(n(nc(n1)CC(=O)N)CC(O)CC)c1nc2c(c(=O)[nH][nH]2)c(c1)C
• Canonical SMILES: CCC(Cn1nc(nc1c1cc(C)c2c(n1)[nH][nH]c2=O)CC(=O)N)O
• InChI: InChI=1S/C15H19N7O3/c1-3-8(23)6-22-14(18-11(21-22)5-10(16)24)9-4-7(2)12-13(17-9)19-20-15(12)25/h4,8,23H,3,5-6H2,1-2H3,(H2,16,24)(H2,17,19,20,25)
• InChIKey: WCWRCKRFZARSCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-hydroxybutyl)-5-{4-methyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-6-yl}-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-hydroxybutyl)-5-{4-methyl-3-oxo-1H,2H-pyrazolo[3,4-b]pyridin-6-yl}-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2-hydroxybutyl)-5-(4-methyl-3-oxo-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-6-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.107432
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.2342336
• LogD (pH = 7.4): 1.2266374
• Log P: 1.2343462
• 摩尔折射率: 112.7897 cm^3
• 极化性: 33.551918 Å^3
• 极化表面积: 148.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.48
• LOG S: -2.62
• 极化表面积: 155.57 Å^2
• 可自由旋转的化学键: 6