3-(2-oxo-2-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 731465
• 分子式: C18H17F3N4O3
• 平均质量: 394.3477896
• 单一同位素质量: 394.12527508
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN1C(=O)OCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)CN1CCOC1=O
• InChI: InChI=1S/C18H17F3N4O3/c19-18(20,21)12-3-1-11(2-4-12)16-13-9-24(6-5-14(13)22-23-16)15(26)10-25-7-8-28-17(25)27/h1-4H,5-10H2,(H,22,23)
• InChIKey: NEMIQVHNVHRPNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6539003
• LogD (pH = 7.4): 1.653991
• Log P: 1.6539923
• 摩尔折射率: 93.9495 cm^3
• 极化性: 35.61765 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.53
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3