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

• ChemBase编号: 628883
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(nn(c1CCN(C2)Cc1ncccc1)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccccn1)Cc1ccccn1
• InChI: InChI=1S/C21H23N5O2/c1-2-28-21(27)20-18-15-25(13-16-7-3-5-10-22-16)12-9-19(18)26(24-20)14-17-8-4-6-11-23-17/h3-8,10-11H,2,9,12-15H2,1H3
• InChIKey: WODDRFWFYGUENR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1,5-bis(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1,5-bis(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1,5-bis(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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5606005
• LogD (pH = 7.4): 1.7927266
• Log P: 1.7963712
• 摩尔折射率: 117.0705 cm^3
• 极化性: 40.644547 Å^3
• 极化表面积: 73.14 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: 7
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.77
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5