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

• ChemBase编号: 449024
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c(nn(c1CCN(C2)Cc1ccccc1)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccccc1)CCN(C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-26-20(25)19-17-15-23(14-16-8-6-5-7-9-16)11-10-18(17)24(21-19)13-12-22(2)3/h5-9H,4,10-15H2,1-3H3
• InChIKey: NSTMHBJWVOVLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-benzyl-1-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-benzyl-1-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-benzyl-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): -1.7034184
• LogD (pH = 7.4): 1.0473555
• Log P: 2.3629436
• 摩尔折射率: 115.8352 cm^3
• 极化性: 39.89649 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.06
• LOG S: -2.46
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5