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

• ChemBase编号: 337670
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nco1)C)C2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ocnc1C)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O4/c1-3-28-21(27)18-16-12-24(20(26)19-14(2)22-13-29-19)10-9-17(16)25(23-18)11-15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3
• InChIKey: ONWCEHXXYDFNEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-(4-methyl-1,3-oxazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-(4-methyl-1,3-oxazole-5-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-[(4-methyl-1,3-oxazol-5-yl)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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4186304
• LogD (pH = 7.4): 1.4186306
• Log P: 1.4186306
• 摩尔折射率: 117.9362 cm^3
• 极化性: 39.79641 Å^3
• 极化表面积: 90.46 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: 7
• 质子供体: 0
• Log P: 1.97
• LOG S: -4.7
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4