methyl 3-{1,4,6-trimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}propanoate

• ChemBase编号: 256082
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c12c(c(=O)[nH]n1C)c(c(c(n2)C)CCC(=O)OC)C
• Canonical SMILES: COC(=O)CCc1c(C)nc2c(c1C)c(=O)[nH]n2C
• InChI: InChI=1S/C13H17N3O3/c1-7-9(5-6-10(17)19-4)8(2)14-12-11(7)13(18)15-16(12)3/h5-6H2,1-4H3,(H,15,18)
• InChIKey: YULFGTYPJGMUDO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD10686748
• PubChem SID: 164311992
• PubChem CID: 25312931

理论计算性质

• Acid pKa: 9.305417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0897294
• LogD (pH = 7.4): 1.2407467
• Log P: 1.2495472
• 摩尔折射率: 81.0313 cm^3
• 极化性: 26.2338 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.557

产品相关信息

• 纯度: 95%