ethyl 5-(dimethyl-1,2-oxazole-4-carbonyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 573858
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c12c(nn(c1CCN(C(=O)c1c(onc1C)C)C2)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1c(C)noc1C)Cc1ccncc1
• InChI: InChI=1S/C21H23N5O4/c1-4-29-21(28)19-16-12-25(20(27)18-13(2)24-30-14(18)3)10-7-17(16)26(23-19)11-15-5-8-22-9-6-15/h5-6,8-9H,4,7,10-12H2,1-3H3
• InChIKey: VPHODDDKNIOAIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(dimethyl-1,2-oxazole-4-carbonyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(dimethyl-1,2-oxazole-4-carbonyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-1-(4-pyridinylmethyl)-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): 0.73291165
• LogD (pH = 7.4): 0.90040517
• Log P: 0.90317243
• 摩尔折射率: 121.7841 cm^3
• 极化性: 40.688248 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: 1.16
• LOG S: -4.21
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 4