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

• ChemBase编号: 619863
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c12c(nn(c1CCN(C2)C(=O)C)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C20H25N3O4/c1-4-27-20(25)19-17-13-22(14(2)24)11-10-18(17)23(21-19)12-9-15-5-7-16(26-3)8-6-15/h5-8H,4,9-13H2,1-3H3
• InChIKey: SDDJECOXAVOBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-acetyl-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-acetyl-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-acetyl-1-[2-(4-methoxyphenyl)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): 1.7021832
• LogD (pH = 7.4): 1.7021835
• Log P: 1.7021835
• 摩尔折射率: 113.3055 cm^3
• 极化性: 38.758247 Å^3
• 极化表面积: 73.66 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: 1.43
• LOG S: -3.75
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4