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

• ChemBase编号: 410860
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12c(nn(c1CCN(C2)C)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(C)CC2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O3/c1-4-25-19(23)18-16-13-21(2)11-10-17(16)22(20-18)12-9-14-5-7-15(24-3)8-6-14/h5-8H,4,9-13H2,1-3H3
• InChIKey: GEYRWLZDEAXTOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4765621
• LogD (pH = 7.4): 2.428696
• Log P: 2.475289
• 摩尔折射率: 109.0343 cm^3
• 极化性: 37.13289 Å^3
• 极化表面积: 56.59 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: 3.05
• LOG S: -3.55
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4