ethyl 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 462139
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2c(OCCO2)cc1)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)OCCO2)CCc1ccccc1
• InChI: InChI=1S/C26H27N3O5/c1-2-32-26(31)24-20-17-28(25(30)19-8-9-22-23(16-19)34-15-14-33-22)12-11-21(20)29(27-24)13-10-18-6-4-3-5-7-18/h3-9,16H,2,10-15,17H2,1H3
• InChIKey: KASQNCDTNRYIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-1-(2-phenylethyl)-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): 3.2271614
• LogD (pH = 7.4): 3.2271616
• Log P: 3.2271616
• 摩尔折射率: 138.4702 cm^3
• 极化性: 48.08242 Å^3
• 极化表面积: 82.89 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: 4.12
• LOG S: -6.14
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5