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

• ChemBase编号: 544514
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c(nn(c1CCN(C2)CCc1ccccc1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)CCc1ccccc1)CC
• InChI: InChI=1S/C19H25N3O2/c1-3-22-17-11-13-21(12-10-15-8-6-5-7-9-15)14-16(17)18(20-22)19(23)24-4-2/h5-9H,3-4,10-14H2,1-2H3
• InChIKey: PUSJMMJULYSRAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0761223
• LogD (pH = 7.4): 2.6789281
• Log P: 2.9897683
• 摩尔折射率: 107.3197 cm^3
• 极化性: 36.453186 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.22
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4