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

• ChemBase编号: 838201
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c12c(nn(c1CCN(C2)CCCc1ccccc1)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CCCc1ccccc1)CC2)CCN(C)C
• InChI: InChI=1S/C22H32N4O2/c1-4-28-22(27)21-19-17-25(13-8-11-18-9-6-5-7-10-18)14-12-20(19)26(23-21)16-15-24(2)3/h5-7,9-10H,4,8,11-17H2,1-3H3
• InChIKey: GLMNQBYFKXHZKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6985424
• LogD (pH = 7.4): 1.575864
• Log P: 3.0961735
• 摩尔折射率: 125.1912 cm^3
• 极化性: 43.507526 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.77
• LOG S: -3.35
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7