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

• ChemBase编号: 536113
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c12c(nn(c1CCN(C2)C)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(C)CC2)Cc1ccncc1
• InChI: InChI=1S/C16H20N4O2/c1-3-22-16(21)15-13-11-19(2)9-6-14(13)20(18-15)10-12-4-7-17-8-5-12/h4-5,7-8H,3,6,9-11H2,1-2H3
• InChIKey: TUPUGMIVBWMYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methyl-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-methyl-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-methyl-1-(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): -0.029294241
• LogD (pH = 7.4): 1.0779802
• Log P: 1.1266267
• 摩尔折射率: 95.6592 cm^3
• 极化性: 31.95461 Å^3
• 极化表面积: 60.25 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3