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

• ChemBase编号: 523389
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c1(nn(c2c1CNCC2)Cc1ccc(F)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CNCC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O2/c1-2-22-16(21)15-13-9-18-8-7-14(13)20(19-15)10-11-3-5-12(17)6-4-11/h3-6,18H,2,7-10H2,1H3
• InChIKey: PTALKTUSRVPKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(4-fluorophenyl)methyl]-4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(4-fluorobenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15566021
• LogD (pH = 7.4): 1.5554802
• Log P: 2.1039531
• 摩尔折射率: 92.7378 cm^3
• 极化性: 30.696442 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -1.54
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5