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

• ChemBase编号: 663547
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)C)C)C2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(nn1C)C)CC
• InChI: InChI=1S/C17H23N5O3/c1-5-22-13-7-8-21(16(23)14-9-11(3)18-20(14)4)10-12(13)15(19-22)17(24)25-6-2/h9H,5-8,10H2,1-4H3
• InChIKey: UJNMVCREBABMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,5-dimethylpyrazole-3-carbonyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5368146
• LogD (pH = 7.4): 0.53693265
• Log P: 0.53693414
• 摩尔折射率: 116.2662 cm^3
• 极化性: 34.64737 Å^3
• 极化表面积: 82.25 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: 7
• 质子供体: 0
• Log P: 1.28
• LOG S: -4.74
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 2