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

• ChemBase编号: 442109
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: c12c(nn(c1CCN(C2)C(=O)COC)CCC(C)C)C(=O)OCC
• Canonical SMILES: COCC(=O)N1CCc2c(C1)c(nn2CCC(C)C)C(=O)OCC
• InChI: InChI=1S/C17H27N3O4/c1-5-24-17(22)16-13-10-19(15(21)11-23-4)8-7-14(13)20(18-16)9-6-12(2)3/h12H,5-11H2,1-4H3
• InChIKey: CKVBUSDXUVHDFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.788292
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2835168
• LogD (pH = 7.4): 1.283517
• Log P: 1.283517
• 摩尔折射率: 102.3503 cm^3
• 极化性: 34.80805 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.77
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4