ethyl 5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 584856
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12c(nn(c1CCN(C2)Cc1c(n(nc1)C)C)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cnn(c1C)C)CC
• InChI: InChI=1S/C17H25N5O2/c1-5-22-15-7-8-21(10-13-9-18-20(4)12(13)3)11-14(15)16(19-22)17(23)24-6-2/h9H,5-8,10-11H2,1-4H3
• InChIKey: VLGALXHHJIAEFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(1,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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): 0.6177278
• LogD (pH = 7.4): 1.306448
• Log P: 1.3285285
• 摩尔折射率: 116.6178 cm^3
• 极化性: 35.03822 Å^3
• 极化表面积: 65.18 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: 1.67
• LOG S: -3.52
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 3