methyl 3-(4-{3-tert-butyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazol-1-yl)propanoate

• ChemBase编号: 354758
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c12c(NC(=O)CC1c1cn(nc1)CCC(=O)OC)[nH]nc2C(C)(C)C
• Canonical SMILES: COC(=O)CCn1ncc(c1)C1CC(=O)Nc2c1c(n[nH]2)C(C)(C)C
• InChI: InChI=1S/C17H23N5O3/c1-17(2,3)15-14-11(7-12(23)19-16(14)21-20-15)10-8-18-22(9-10)6-5-13(24)25-4/h8-9,11H,5-7H2,1-4H3,(H2,19,20,21,23)
• InChIKey: ZFFGHLDAJZZDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-{3-tert-butyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1H-pyrazol-1-yl)propanoate
• IUPAC传统名: methyl 3-(4-{3-tert-butyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}pyrazol-1-yl)propanoate
• 别名: methyl 3-[4-(3-tert-butyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl)-1H-pyrazol-1-yl]propanoate

理论计算性质

JChem

• Acid pKa: 11.324103
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5501705
• LogD (pH = 7.4): 1.5505182
• Log P: 1.5505737
• 摩尔折射率: 104.5206 cm^3
• 极化性: 35.00484 Å^3
• 极化表面积: 101.9 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: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.94
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 6