ethyl 5-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 456628
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: c12c(nn(c1CCN(C(=O)C1=NNC(=O)CC1)C2)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1=NNC(=O)CC1)CCc1ccccc1
• InChI: InChI=1S/C22H25N5O4/c1-2-31-22(30)20-16-14-26(21(29)17-8-9-19(28)24-23-17)12-11-18(16)27(25-20)13-10-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,24,28)
• InChIKey: VGGCBUIAHJGXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.64221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6204945
• LogD (pH = 7.4): 1.6204729
• Log P: 1.620495
• 摩尔折射率: 125.3609 cm^3
• 极化性: 43.005726 Å^3
• 极化表面积: 105.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.83
• LOG S: -6.0
• 极化表面积: 105.89 Å^2
• 可自由旋转的化学键: 5