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

• ChemBase编号: 334003
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c12c(nn(c1CCN(C2)Cc1c(nn(c1)C)C)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cn(nc1C)C)Cc1ccncc1
• InChI: InChI=1S/C21H26N6O2/c1-4-29-21(28)20-18-14-26(13-17-12-25(3)23-15(17)2)10-7-19(18)27(24-20)11-16-5-8-22-9-6-16/h5-6,8-9,12H,4,7,10-11,13-14H2,1-3H3
• InChIKey: JUTWGZJFTUOGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-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): 0.5639581
• LogD (pH = 7.4): 1.3872243
• Log P: 1.41033
• 摩尔折射率: 133.7667 cm^3
• 极化性: 41.88089 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.95
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5