ethyl 1-(2-methoxyethyl)-5-[(8-methoxyquinolin-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 514390
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(OC)cccc2cc1)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)Cc1ccc2c(n1)c(OC)ccc2)C(=O)OCC
• InChI: InChI=1S/C23H28N4O4/c1-4-31-23(28)22-18-15-26(11-10-19(18)27(25-22)12-13-29-2)14-17-9-8-16-6-5-7-20(30-3)21(16)24-17/h5-9H,4,10-15H2,1-3H3
• InChIKey: NLMFVZPDRSWMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methoxyethyl)-5-[(8-methoxyquinolin-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methoxyethyl)-5-[(8-methoxyquinolin-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-methoxyethyl)-5-[(8-methoxy-2-quinolinyl)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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1104126
• LogD (pH = 7.4): 2.3741274
• Log P: 2.378779
• 摩尔折射率: 128.7219 cm^3
• 极化性: 46.355427 Å^3
• 极化表面积: 78.71 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: 2.91
• LOG S: -3.57
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 5