ethyl 1-(2-methoxyethyl)-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 761769
• 分子式: C23H26N4O5
• 平均质量: 438.47634
• 单一同位素质量: 438.19031995
• SMILES: c12c(nn(c1CCN(C(=O)c1c(noc1C)c1ccccc1)C2)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1c(C)onc1c1ccccc1)C(=O)OCC
• InChI: InChI=1S/C23H26N4O5/c1-4-31-23(29)21-17-14-26(11-10-18(17)27(24-21)12-13-30-3)22(28)19-15(2)32-25-20(19)16-8-6-5-7-9-16/h5-9H,4,10-14H2,1-3H3
• InChIKey: WPLUSIFOVYFQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methoxyethyl)-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methoxyethyl)-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-methoxyethyl)-5-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-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): 2.2511005
• LogD (pH = 7.4): 2.2511017
• Log P: 2.2511017
• 摩尔折射率: 130.5446 cm^3
• 极化性: 45.502502 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.39
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5