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

• ChemBase编号: 342030
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c12c(nn(c1CCN(C2)C1CN(CC1)Cc1ccccc1)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C1CCN(C1)Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C22H30N4O3/c1-2-29-22(28)21-19-16-25(11-9-20(19)26(23-21)12-13-27)18-8-10-24(15-18)14-17-6-4-3-5-7-17/h3-7,18,27H,2,8-16H2,1H3
• InChIKey: KPBBGWOALJTWTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1-benzylpyrrolidin-3-yl)-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(1-benzylpyrrolidin-3-yl)-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(1-benzyl-3-pyrrolidinyl)-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: 15.388368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.605817
• LogD (pH = 7.4): -0.030871578
• Log P: 1.6210436
• 摩尔折射率: 124.6941 cm^3
• 极化性: 43.473797 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.13
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6