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

• ChemBase编号: 769280
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12c(nn(c1CCN(C2)Cc1c2nccnc2ccc1)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cccc2c1nccn2)C(=O)OCC
• InChI: InChI=1S/C20H23N5O3/c1-2-28-20(27)19-15-13-24(9-6-17(15)25(23-19)10-11-26)12-14-4-3-5-16-18(14)22-8-7-21-16/h3-5,7-8,26H,2,6,9-13H2,1H3
• InChIKey: JNOOKSQCKCZLRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388367
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.117861
• LogD (pH = 7.4): 0.9209761
• Log P: 0.9800297
• 摩尔折射率: 115.5008 cm^3
• 极化性: 41.034336 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.42
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5