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

• ChemBase编号: 334134
• 分子式: C25H27N3O3
• 平均质量: 417.50018
• 单一同位素质量: 417.20524174
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(OCC2)cc1)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)CCO2)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O3/c1-2-30-25(29)24-21-17-27(15-19-8-9-23-20(14-19)11-13-31-23)12-10-22(21)28(26-24)16-18-6-4-3-5-7-18/h3-9,14H,2,10-13,15-17H2,1H3
• InChIKey: CDFGQJYPZIWKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-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): 3.0500207
• LogD (pH = 7.4): 3.9144306
• Log P: 3.9509895
• 摩尔折射率: 132.2015 cm^3
• 极化性: 45.98892 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.32
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5