5-[2-(dimethylamino)acetyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 714300
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: c12c(nn(c1CCN(C2)C(=O)CN(C)C)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)CN(C)C)C(=O)O
• InChI: InChI=1S/C13H20N4O4/c1-15(2)8-11(19)16-4-3-10-9(7-16)12(13(20)21)14-17(10)5-6-18/h18H,3-8H2,1-2H3,(H,20,21)
• InChIKey: PJNPMXPSUHTNHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethylamino)acetyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[2-(dimethylamino)acetyl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(dimethylamino)acetyl]-1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1319926
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1807394
• LogD (pH = 7.4): -4.3792286
• Log P: -4.181568
• 摩尔折射率: 87.6783 cm^3
• 极化性: 28.713312 Å^3
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.55
• LOG S: -1.35
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 5