ethyl 1-(prop-2-en-1-yl)-5-(pyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 491867
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncccc1)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)C(=O)c1ccccn1)C(=O)OCC
• InChI: InChI=1S/C18H20N4O3/c1-3-10-22-15-8-11-21(17(23)14-7-5-6-9-19-14)12-13(15)16(20-22)18(24)25-4-2/h3,5-7,9H,1,4,8,10-12H2,2H3
• InChIKey: LPXJACWYSDHUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(prop-2-en-1-yl)-5-(pyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(prop-2-en-1-yl)-5-(pyridine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-(2-pyridinylcarbonyl)-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): 1.6003071
• LogD (pH = 7.4): 1.6003224
• Log P: 1.6003226
• 摩尔折射率: 104.779 cm^3
• 极化性: 35.050148 Å^3
• 极化表面积: 77.32 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: 1.53
• LOG S: -4.18
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4