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

• ChemBase编号: 341995
• 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)c1cn(nc1)CC)C2)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnn(c1)CC)CC
• InChI: InChI=1S/C17H23N5O3/c1-4-21-10-12(9-18-21)16(23)20-8-7-14-13(11-20)15(17(24)25-6-3)19-22(14)5-2/h9-10H,4-8,11H2,1-3H3
• InChIKey: KPKPFYYKPKYEGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-(1-ethyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-(1-ethylpyrazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-[(1-ethyl-1H-pyrazol-4-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): 0.8423578
• LogD (pH = 7.4): 0.8423706
• Log P: 0.8423708
• 摩尔折射率: 116.5458 cm^3
• 极化性: 34.72235 Å^3
• 极化表面积: 82.25 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: 1.54
• LOG S: -4.2
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 2