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

• ChemBase编号: 391826
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: c12c(nn(c1CCN(C2)CCC(=O)OC)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CCC(=O)OC)CC2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C22H29N3O5/c1-4-30-22(27)21-18-15-24(13-11-20(26)29-3)12-10-19(18)25(23-21)14-9-16-5-7-17(28-2)8-6-16/h5-8H,4,9-15H2,1-3H3
• InChIKey: KTHQKPNLNVLQJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(3-methoxy-3-oxopropyl)-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(3-methoxy-3-oxopropyl)-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(3-methoxy-3-oxopropyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4047959
• LogD (pH = 7.4): 2.2967143
• Log P: 2.3361793
• 摩尔折射率: 124.5874 cm^3
• 极化性: 43.450974 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.25
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 7