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

• ChemBase编号: 545882
• 分子式: C17H16F2N4O3
• 平均质量: 362.3307464
• 单一同位素质量: 362.11904683
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN1C(=O)OCC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)CN1CCOC1=O
• InChI: InChI=1S/C17H16F2N4O3/c18-12-2-1-10(7-13(12)19)16-11-8-22(4-3-14(11)20-21-16)15(24)9-23-5-6-26-17(23)25/h1-2,7H,3-6,8-9H2,(H,20,21)
• InChIKey: SAMKRXLSFGQDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[3-(3,4-difluorophenyl)-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: 14.038271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0614623
• LogD (pH = 7.4): 1.0615464
• Log P: 1.0615476
• 摩尔折射率: 88.4086 cm^3
• 极化性: 33.924294 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: 1.39
• LOG S: -3.77
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3