ethyl 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 543137
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(OCC2)cc1)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)CCO2)CCN(C)C
• InChI: InChI=1S/C22H30N4O3/c1-4-28-22(27)21-18-15-25(9-7-19(18)26(23-21)11-10-24(2)3)14-16-5-6-20-17(13-16)8-12-29-20/h5-6,13H,4,7-12,14-15H2,1-3H3
• InChIKey: INDAGBAOSBLNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[2-(dimethylamino)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): -1.5946625
• LogD (pH = 7.4): 0.9542265
• Log P: 2.2451608
• 摩尔折射率: 125.608 cm^3
• 极化性: 43.450737 Å^3
• 极化表面积: 59.83 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: 7
• 质子供体: 0
• Log P: 3.12
• LOG S: -2.65
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5