4-(1-ethyl-1H-1,2,4-triazol-5-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 661123
• 分子式: C10H12N6O
• 平均质量: 232.24188
• 单一同位素质量: 232.10725903
• SMILES: c12c(NC(=O)CC1c1ncnn1CC)n[nH]c2
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C10H12N6O/c1-2-16-10(11-5-13-16)6-3-8(17)14-9-7(6)4-12-15-9/h4-6H,2-3H2,1H3,(H2,12,14,15,17)
• InChIKey: DIDXUCIONAEXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-1,2,4-triazol-5-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(2-ethyl-1,2,4-triazol-3-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(1-ethyl-1H-1,2,4-triazol-5-yl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.499474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.055730537
• LogD (pH = 7.4): 0.05577571
• Log P: 0.05580952
• 摩尔折射率: 75.1078 cm^3
• 极化性: 22.334198 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -1.89
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2