ethyl 5-(2,2-dimethylpropanoyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 533846
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)(C)C)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C(C)(C)C)CC
• InChI: InChI=1S/C16H25N3O3/c1-6-19-12-8-9-18(15(21)16(3,4)5)10-11(12)13(17-19)14(20)22-7-2/h6-10H2,1-5H3
• InChIKey: WDJBATWUTPARDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,2-dimethylpropanoyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,2-dimethylpropanoyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,2-dimethylpropanoyl)-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0030644
• LogD (pH = 7.4): 2.0030649
• Log P: 2.0030649
• 摩尔折射率: 95.9257 cm^3
• 极化性: 32.25134 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.04
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 2