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

• ChemBase编号: 768998
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c12c(nn(c1CCN(C2)CC(c1ccccc1)c1ccccc1)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)CC(c1ccccc1)c1ccccc1)C(=O)OCC
• InChI: InChI=1S/C26H31N3O3/c1-3-32-26(30)25-23-19-28(15-14-24(23)29(27-25)16-17-31-2)18-22(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,22H,3,14-19H2,1-2H3
• InChIKey: UMQIMMFVERGGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,2-diphenylethyl)-1-(2-methoxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,2-diphenylethyl)-1-(2-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,2-diphenylethyl)-1-(2-methoxyethyl)-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): 1.511695
• LogD (pH = 7.4): 3.2843554
• Log P: 4.0847616
• 摩尔折射率: 138.1812 cm^3
• 极化性: 48.580933 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.35
• LOG S: -5.34
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7