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

• ChemBase编号: 342486
• 分子式: C18H21ClFN3O3
• 平均质量: 381.8290432
• 单一同位素质量: 381.12554745
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1Cl)CCO)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1c(F)cccc1Cl)CCO
• InChI: InChI=1S/C18H21ClFN3O3/c1-2-26-18(25)17-13-11-22(7-6-16(13)23(21-17)8-9-24)10-12-14(19)4-3-5-15(12)20/h3-5,24H,2,6-11H2,1H3
• InChIKey: AUVGDJAUEZKSRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2-chloro-6-fluorobenzyl)-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): 2.2472823
• LogD (pH = 7.4): 2.3986287
• Log P: 2.4009438
• 摩尔折射率: 109.1296 cm^3
• 极化性: 36.94766 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 2.97
• LOG S: -3.97
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5