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

• ChemBase编号: 512522
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(nn(c2c1CNCC2)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CNCC2)Cc1ccccn1
• InChI: InChI=1S/C15H18N4O2/c1-2-21-15(20)14-12-9-16-8-6-13(12)19(18-14)10-11-5-3-4-7-17-11/h3-5,7,16H,2,6,8-10H2,1H3
• InChIKey: AWIGVLNVKNSQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(pyridin-2-ylmethyl)-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: 1
• LogD (pH = 5.5): -1.4866756
• LogD (pH = 7.4): 0.27658188
• Log P: 0.8250507
• 摩尔折射率: 89.8423 cm^3
• 极化性: 30.119648 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: 0.54
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5