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

• ChemBase编号: 352795
• 分子式: C13H13ClN4O
• 平均质量: 276.72152
• 单一同位素质量: 276.07778874
• SMILES: c12c(C(c3c(Cl)cncc3)CC(=O)N1)c(n[nH]2)CC
• Canonical SMILES: CCc1n[nH]c2c1C(CC(=O)N2)c1ccncc1Cl
• InChI: InChI=1S/C13H13ClN4O/c1-2-10-12-8(7-3-4-15-6-9(7)14)5-11(19)16-13(12)18-17-10/h3-4,6,8H,2,5H2,1H3,(H2,16,17,18,19)
• InChIKey: JZLOCMXRWUYXQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.758276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.546528
• LogD (pH = 7.4): 1.549143
• Log P: 1.5491952
• 摩尔折射率: 73.6365 cm^3
• 极化性: 27.355164 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.83
• LOG S: -2.78
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2