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

• ChemBase编号: 767340
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(nn(c1CCN(C2)Cc1ncccc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-2-28-22(27)21-19-16-25(15-18-10-6-7-12-23-18)13-11-20(19)26(24-21)14-17-8-4-3-5-9-17/h3-10,12H,2,11,13-16H2,1H3
• InChIKey: VVJUSEZGJUWUPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-(2-pyridinylmethyl)-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): 2.7291045
• LogD (pH = 7.4): 2.929312
• Log P: 2.9325716
• 摩尔折射率: 119.7496 cm^3
• 极化性: 41.53936 Å^3
• 极化表面积: 60.25 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: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.32
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5