ethyl 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 348781
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1cc2c(OCO2)cc1)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C25H26N4O5/c1-2-32-25(31)24-19-15-28(12-9-20(19)29(27-24)14-18-7-10-26-11-8-18)23(30)6-4-17-3-5-21-22(13-17)34-16-33-21/h3,5,7-8,10-11,13H,2,4,6,9,12,14-16H2,1H3
• InChIKey: UOAQCQUYJPFVFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(1,3-benzodioxol-5-yl)propanoyl]-1-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 极化性: 47.489483 Å^3
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0854115
• LogD (pH = 7.4): 2.2528958
• Log P: 2.255663
• 摩尔折射率: 135.0202 cm^3

Provided by Chembridge

• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 0
• Log P: 1.35
• LOG S: -4.43