3-{1,4,6-trimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid hydrate

• ChemBase编号: 256924
• 分子式: C12H17N3O4
• 平均质量: 267.28108
• 单一同位素质量: 267.12190604
• SMILES: c12c(c(=O)[nH]n1C)c(c(c(n2)C)CCC(=O)O)C.O
• Canonical SMILES: OC(=O)CCc1c(C)nc2c(c1C)c(=O)[nH]n2C.O
• InChI: InChI=1S/C12H15N3O3.H2O/c1-6-8(4-5-9(16)17)7(2)13-11-10(6)12(18)14-15(11)3;/h4-5H2,1-3H3,(H,14,18)(H,16,17);1H2
• InChIKey: PIEDSGPHJVNTHN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11099521
• PubChem SID: 164312834
• PubChem CID: 43810670

理论计算性质

• Acid pKa: 3.882922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60564893
• LogD (pH = 7.4): -2.085398
• Log P: -0.35064057
• 摩尔折射率: 76.2622 cm^3
• 极化性: 24.165798 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 267 - 269°C
• 疏水性(logP): 1.181

产品相关信息

• 纯度: 95%