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

• ChemBase编号: 396287
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: c12c(nn(c1CCN(C2)C(CCc1ccc(cc1)OC)C)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(CCc1ccc(cc1)OC)C)CCN(C)C
• InChI: InChI=1S/C24H36N4O3/c1-6-31-24(29)23-21-17-27(14-13-22(21)28(25-23)16-15-26(3)4)18(2)7-8-19-9-11-20(30-5)12-10-19/h9-12,18H,6-8,13-17H2,1-5H3
• InChIKey: JWPLNTOTBTUJBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethylamino)ethyl]-5-[4-(4-methoxyphenyl)butan-2-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)ethyl]-5-[4-(4-methoxyphenyl)butan-2-yl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(dimethylamino)ethyl]-5-[3-(4-methoxyphenyl)-1-methylpropyl]-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): -1.5894091
• LogD (pH = 7.4): 1.7572097
• Log P: 3.3550773
• 摩尔折射率: 136.0732 cm^3
• 极化性: 47.864315 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.37
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 7