ethyl 1-[2-(dimethylamino)ethyl]-5-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 352490
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c12c(nn(c1CCN(C2)Cc1n(c2ncccc2)ccc1)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cccn1c1ccccn1)CCN(C)C
• InChI: InChI=1S/C23H30N6O2/c1-4-31-23(30)22-19-17-27(13-10-20(19)29(25-22)15-14-26(2)3)16-18-8-7-12-28(18)21-9-5-6-11-24-21/h5-9,11-12H,4,10,13-17H2,1-3H3
• InChIKey: ZEBIEDSDZNJQJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethylamino)ethyl]-5-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)ethyl]-5-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(dimethylamino)ethyl]-5-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): -1.0809572
• LogD (pH = 7.4): 1.3406246
• Log P: 2.6212485
• 摩尔折射率: 143.6217 cm^3
• 极化性: 46.308594 Å^3
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.1
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 6