3-(3,4-difluorophenyl)-5-(2-ethoxybenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 525322
• 分子式: C21H19F2N3O2
• 平均质量: 383.3912664
• 单一同位素质量: 383.1445333
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(OCC)cccc2)C1)c1cc(c(cc1)F)F
• Canonical SMILES: CCOc1ccccc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H19F2N3O2/c1-2-28-19-6-4-3-5-14(19)21(27)26-10-9-18-15(12-26)20(25-24-18)13-7-8-16(22)17(23)11-13/h3-8,11H,2,9-10,12H2,1H3,(H,24,25)
• InChIKey: UZESZONILFQPPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-5-(2-ethoxybenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(3,4-difluorophenyl)-5-(2-ethoxybenzoyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(3,4-difluorophenyl)-5-(2-ethoxybenzoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.038184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5486143
• LogD (pH = 7.4): 3.5486987
• Log P: 3.5486999
• 摩尔折射率: 102.9361 cm^3
• 极化性: 38.98973 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.56
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4