ethyl 1-ethyl-5-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 687676
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c12c(nn(c1CCN(C(=O)c1c3n(nc1)cccn3)C2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnn2c1nccc2)CC
• InChI: InChI=1S/C18H20N6O3/c1-3-23-14-6-9-22(11-13(14)15(21-23)18(26)27-4-2)17(25)12-10-20-24-8-5-7-19-16(12)24/h5,7-8,10H,3-4,6,9,11H2,1-2H3
• InChIKey: USGIUALOZAFNSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.737426
• LogD (pH = 7.4): 0.73742956
• Log P: 0.73742956
• 摩尔折射率: 120.6094 cm^3
• 极化性: 36.3891 Å^3
• 极化表面积: 94.62 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: 8
• 质子供体: 0
• Log P: 1.42
• LOG S: -4.13
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 2