3-{2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 359778
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN1C(=O)OCC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)CN1CCOC1=O
• InChI: InChI=1S/C17H17FN4O3/c18-13-4-2-1-3-11(13)16-12-9-21(6-5-14(12)19-20-16)15(23)10-22-7-8-25-17(22)24/h1-4H,5-10H2,(H,19,20)
• InChIKey: CEZHHCQTZUZGAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[3-(2-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[3-(2-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.335517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9188124
• LogD (pH = 7.4): 0.9188448
• Log P: 0.9188457
• 摩尔折射率: 88.1922 cm^3
• 极化性: 34.181408 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.18
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3