ethyl 1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 758456
• 分子式: C11H17N3O3
• 平均质量: 239.27098
• 单一同位素质量: 239.12699142
• SMILES: c1(c2c(n(n1)CCO)CCNC2)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCNC2)C(=O)OCC
• InChI: InChI=1S/C11H17N3O3/c1-2-17-11(16)10-8-7-12-4-3-9(8)14(13-10)5-6-15/h12,15H,2-7H2,1H3
• InChIKey: COYPZORMSDGLMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3883705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7144952
• LogD (pH = 7.4): -1.0030493
• Log P: -0.4533239
• 摩尔折射率: 74.2011 cm^3
• 极化性: 23.934166 Å^3
• 极化表面积: 76.38 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: 5
• 质子供体: 2
• Log P: -0.96
• LOG S: 0.62
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5