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

• ChemBase编号: 432136
• 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)c1cnccc1)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)C(=O)c1cccnc1)C(=O)OCC
• InChI: InChI=1S/C18H20N4O3/c1-3-9-22-15-7-10-21(17(23)13-6-5-8-19-11-13)12-14(15)16(20-22)18(24)25-4-2/h3,5-6,8,11H,1,4,7,9-10,12H2,2H3
• InChIKey: PMQJTOBTCVGNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(prop-2-en-1-yl)-5-(pyridine-3-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-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-(3-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): 1.209553
• LogD (pH = 7.4): 1.2144098
• Log P: 1.2144722
• 摩尔折射率: 105.151 cm^3
• 极化性: 35.045296 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: -3.58
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4