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

• ChemBase编号: 518602
• 分子式: C21H24N6O3
• 平均质量: 408.45366
• 单一同位素质量: 408.19098866
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)C)C)C2)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc(nn1C)C)Cc1ccccn1
• InChI: InChI=1S/C21H24N6O3/c1-4-30-21(29)19-16-13-26(20(28)18-11-14(2)23-25(18)3)10-8-17(16)27(24-19)12-15-7-5-6-9-22-15/h5-7,9,11H,4,8,10,12-13H2,1-3H3
• InChIKey: KEHNGDJHNUFNOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,5-dimethylpyrazole-3-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-(2-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): 0.71534073
• LogD (pH = 7.4): 0.7676857
• Log P: 0.76839876
• 摩尔折射率: 133.4511 cm^3
• 极化性: 41.481163 Å^3
• 极化表面积: 95.14 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: 1.03
• LOG S: -5.48
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 4