4-hydroxy-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 649098
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c12c(c(C(=O)N3CCC(C(=O)O)(CC3)O)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCC(CC2)(O)C(=O)O)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C16H20N4O4/c1-9-8-11(12-10(2)18-19(3)13(12)17-9)14(21)20-6-4-16(24,5-7-20)15(22)23/h8,24H,4-7H2,1-3H3,(H,22,23)
• InChIKey: AEYJVRFGFTWOOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2311392
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1304786
• LogD (pH = 7.4): -4.292177
• Log P: -1.1078436
• 摩尔折射率: 96.9883 cm^3
• 极化性: 32.75277 Å^3
• 极化表面积: 108.55 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: 6
• 质子供体: 2
• Log P: -1.28
• LOG S: -1.84
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 2