ethyl 5-(2,3-dihydro-1H-inden-2-yl)-1-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 314948
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(nn(c1CCN(C2)C1Cc2c(C1)cccc2)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C1Cc2c(C1)cccc2)CCN(C)C
• InChI: InChI=1S/C22H30N4O2/c1-4-28-22(27)21-19-15-25(18-13-16-7-5-6-8-17(16)14-18)10-9-20(19)26(23-21)12-11-24(2)3/h5-8,18H,4,9-15H2,1-3H3
• InChIKey: LYFITPYUAMZXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,3-dihydro-1H-inden-2-yl)-1-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,3-dihydro-1H-inden-2-yl)-1-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,3-dihydro-1H-inden-2-yl)-1-[2-(dimethylamino)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): -2.3207805
• LogD (pH = 7.4): 1.075926
• Log P: 2.7512605
• 摩尔折射率: 123.57 cm^3
• 极化性: 42.697002 Å^3
• 极化表面积: 50.6 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: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.35
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4