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

• ChemBase编号: 507743
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12c(nn(c1CCN(C2)Cc1ccncc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccncc1)CC
• InChI: InChI=1S/C17H22N4O2/c1-3-21-15-7-10-20(11-13-5-8-18-9-6-13)12-14(15)16(19-21)17(22)23-4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3
• InChIKey: HVKAPOPMQGDGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-(4-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): 0.79235476
• LogD (pH = 7.4): 1.462647
• Log P: 1.4834347
• 摩尔折射率: 100.4078 cm^3
• 极化性: 33.792362 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.68
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3