ethyl 1-ethyl-5-[2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 836893
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc(c2c(c1=O)cccc2)c1ccccc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2)CC
• InChI: InChI=1S/C27H27N5O4/c1-3-31-22-14-15-30(16-21(22)25(29-31)27(35)36-4-2)23(33)17-32-26(34)20-13-9-8-12-19(20)24(28-32)18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3
• InChIKey: YMRBZZAZPZCSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-[2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-[2-(1-oxo-4-phenylphthalazin-2-yl)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-[(1-oxo-4-phenyl-2(1H)-phthalazinyl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.563666
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.865273
• LogD (pH = 7.4): 2.865273
• Log P: 2.865273
• 摩尔折射率: 146.7299 cm^3
• 极化性: 50.555523 Å^3
• 极化表面积: 97.1 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: 0
• Log P: 1.43
• LOG S: -6.5
• 极化表面积: 99.32 Å^2
• 可自由旋转的化学键: 4