ethyl 5-{[5-(methoxymethyl)furan-2-yl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 589895
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c12c(nn(c1CCN(C2)Cc1oc(cc1)COC)C)C(=O)OCC
• Canonical SMILES: COCc1ccc(o1)CN1CCc2c(C1)c(nn2C)C(=O)OCC
• InChI: InChI=1S/C17H23N3O4/c1-4-23-17(21)16-14-10-20(8-7-15(14)19(2)18-16)9-12-5-6-13(24-12)11-22-3/h5-6H,4,7-11H2,1-3H3
• InChIKey: LFYRWJHTMFITGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[5-(methoxymethyl)furan-2-yl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-{[5-(methoxymethyl)furan-2-yl]methyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-{[5-(methoxymethyl)-2-furyl]methyl}-1-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): 0.59930265
• LogD (pH = 7.4): 1.1842592
• Log P: 1.2003237
• 摩尔折射率: 101.6516 cm^3
• 极化性: 34.12844 Å^3
• 极化表面积: 69.73 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: 7
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.52
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4