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

• ChemBase编号: 832564
• 分子式: C15H17N3O5
• 平均质量: 319.31258
• 单一同位素质量: 319.11682066
• SMILES: c12c(nn(c1CCN(C(=O)c1c(cco1)C)C2)CCO)C(=O)O
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1occc1C)C(=O)O
• InChI: InChI=1S/C15H17N3O5/c1-9-3-7-23-13(9)14(20)17-4-2-11-10(8-17)12(15(21)22)16-18(11)5-6-19/h3,7,19H,2,4-6,8H2,1H3,(H,21,22)
• InChIKey: XRBMWCHIYRJOGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1316109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.259627
• LogD (pH = 7.4): -3.37498
• Log P: 0.081758834
• 摩尔折射率: 92.3519 cm^3
• 极化性: 29.739443 Å^3
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.45
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 4