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

• ChemBase编号: 489346
• 分子式: C19H19F3N4O2
• 平均质量: 392.3749696
• 单一同位素质量: 392.14601053
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN1C(=O)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)CN1CCCC1=O
• InChI: InChI=1S/C19H19F3N4O2/c20-19(21,22)13-5-3-12(4-6-13)18-14-10-26(9-7-15(14)23-24-18)17(28)11-25-8-1-2-16(25)27/h3-6H,1-2,7-11H2,(H,23,24)
• InChIKey: NELFNFVBAUBWJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.433137
• LogD (pH = 7.4): 1.4332278
• Log P: 1.4332291
• 摩尔折射率: 97.1902 cm^3
• 极化性: 36.681797 Å^3
• 极化表面积: 69.3 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: 2.02
• LOG S: -4.03
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3