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

• ChemBase编号: 711724
• 分子式: C20H21N5O4
• 平均质量: 395.41184
• 单一同位素质量: 395.15935418
• SMILES: c12c(nn(c1CCN(C(=O)c1nonc1C)C2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nonc1C)Cc1ccccc1
• InChI: InChI=1S/C20H21N5O4/c1-3-28-20(27)18-15-12-24(19(26)17-13(2)22-29-23-17)10-9-16(15)25(21-18)11-14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3
• InChIKey: MVCTYRAFOBADOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-[(4-methyl-1,2,5-oxadiazol-3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5314336
• LogD (pH = 7.4): 1.5314337
• Log P: 1.5314337
• 摩尔折射率: 117.3479 cm^3
• 极化性: 38.968258 Å^3
• 极化表面积: 103.35 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: 8
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.31
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 4