4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase编号: 317464
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c12c(N3C[C@@H]([C@H](CC3)CO)O)c(C(=O)O)cnc1n(nc2C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1c(cnc2c1c(C)nn2C)C(=O)O
• InChI: InChI=1S/C15H20N4O4/c1-8-12-13(19-4-3-9(7-20)11(21)6-19)10(15(22)23)5-16-14(12)18(2)17-8/h5,9,11,20-21H,3-4,6-7H2,1-2H3,(H,22,23)/t9-,11+/m1/s1
• InChIKey: HTJCEZWIFDLMQV-KOLCDFICSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC传统名: 4-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• 别名: 4-[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.398417
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.9234743
• LogD (pH = 7.4): -3.6790729
• Log P: -0.78791624
• 摩尔折射率: 95.1661 cm^3
• 极化性: 31.716665 Å^3
• 极化表面积: 111.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.49
• LOG S: -1.12
• 极化表面积: 111.71 Å^2
• 可自由旋转的化学键: 3