1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-phenylpropan-1-one

• ChemBase编号: 708308
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c12c(n[nH]c2CCN(C(=O)C(c2ccccc2)(O)C)C1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)C(c1ccccc1)(O)C
• InChI: InChI=1S/C21H20FN3O2/c1-21(27,14-7-3-2-4-8-14)20(26)25-12-11-18-16(13-25)19(24-23-18)15-9-5-6-10-17(15)22/h2-10,27H,11-13H2,1H3,(H,23,24)
• InChIKey: CWRYQJQGCSGQIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-phenylpropan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxy-2-phenylpropan-1-one
• 别名: 1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-2-phenylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 12.296782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9046006
• LogD (pH = 7.4): 2.904628
• Log P: 2.904634
• 摩尔折射率: 101.6108 cm^3
• 极化性: 39.47002 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.97
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3