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

• ChemBase编号: 493536
• 分子式: C20H21F3N4O2
• 平均质量: 406.4015496
• 单一同位素质量: 406.16166059
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCN1C(=O)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)CCN1CCCC1=O
• InChI: InChI=1S/C20H21F3N4O2/c21-20(22,23)14-5-3-13(4-6-14)19-15-12-27(10-7-16(15)24-25-19)18(29)8-11-26-9-1-2-17(26)28/h3-6H,1-2,7-12H2,(H,24,25)
• InChIKey: VGCHHURBKOEBLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6701497
• LogD (pH = 7.4): 1.6702405
• Log P: 1.6702417
• 摩尔折射率: 101.8896 cm^3
• 极化性: 38.504303 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -4.3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4