ethyl 1-(2-hydroxyethyl)-5-[3-(5-methylfuran-2-yl)butyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 644976
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: c12c(nn(c1CCN(C2)CCC(c1oc(cc1)C)C)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)CCC(c1ccc(o1)C)C)C(=O)OCC
• InChI: InChI=1S/C20H29N3O4/c1-4-26-20(25)19-16-13-22(10-8-17(16)23(21-19)11-12-24)9-7-14(2)18-6-5-15(3)27-18/h5-6,14,24H,4,7-13H2,1-3H3
• InChIKey: SJKHWKOJORNBKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26342103
• LogD (pH = 7.4): 1.6842159
• Log P: 1.8563004
• 摩尔折射率: 115.6306 cm^3
• 极化性: 39.41875 Å^3
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.65
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 7