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

• ChemBase编号: 344287
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c12c(nn(c1CCN(C2)C1CCCC1)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C1CCCC1)CCN(C)C
• InChI: InChI=1S/C18H30N4O2/c1-4-24-18(23)17-15-13-21(14-7-5-6-8-14)10-9-16(15)22(19-17)12-11-20(2)3/h14H,4-13H2,1-3H3
• InChIKey: QQIYMUXMELIRRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-cyclopentyl-1-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-cyclopentyl-1-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-cyclopentyl-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): -2.8470857
• LogD (pH = 7.4): 0.4507903
• Log P: 1.9931724
• 摩尔折射率: 107.6358 cm^3
• 极化性: 36.944664 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: 2.68
• LOG S: -2.31
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4