ethyl 5-[(9-ethyl-9H-carbazol-3-yl)methyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 434601
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(n(c3c2cccc3)CC)cc1)CCO)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)c1ccccc1n2CC)CCO
• InChI: InChI=1S/C26H30N4O3/c1-3-29-22-8-6-5-7-19(22)20-15-18(9-10-23(20)29)16-28-12-11-24-21(17-28)25(26(32)33-4-2)27-30(24)13-14-31/h5-10,15,31H,3-4,11-14,16-17H2,1-2H3
• InChIKey: HZSRRMSEWOJSKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(9-ethyl-9H-carbazol-3-yl)methyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(9-ethylcarbazol-3-yl)methyl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(9-ethyl-9H-carbazol-3-yl)methyl]-1-(2-hydroxyethyl)-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): 2.0208218
• LogD (pH = 7.4): 3.2522452
• Log P: 3.3523211
• 摩尔折射率: 141.1679 cm^3
• 极化性: 51.63283 Å^3
• 极化表面积: 72.52 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: 1
• Log P: 4.48
• LOG S: -6.04
• 极化表面积: 72.52 Å^2
• 可自由旋转的化学键: 5