4-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperazine-2-carboxylic acid

• ChemBase编号: 858784
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c12c(c(C(=O)N3CC(C(=O)O)NCC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCNC(C2)C(=O)O)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C15H19N5O3/c1-8-6-10(12-9(2)18-19(3)13(12)17-8)14(21)20-5-4-16-11(7-20)15(22)23/h6,11,16H,4-5,7H2,1-3H3,(H,22,23)
• InChIKey: XBAAKIGKSDUWSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}piperazine-2-carboxylic acid
• 别名: 4-[(1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-4-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.091075
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.179613
• LogD (pH = 7.4): -3.2976396
• Log P: -3.178836
• 摩尔折射率: 93.7249 cm^3
• 极化性: 31.788242 Å^3
• 极化表面积: 100.35 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: -0.93
• LOG S: -4.1
• 极化表面积: 100.35 Å^2
• 可自由旋转的化学键: 2