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

• ChemBase编号: 491983
• 分子式: C20H18F3N3O2
• 平均质量: 389.3710296
• 单一同位素质量: 389.13511149
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1occc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)CCc1ccco1
• InChI: InChI=1S/C20H18F3N3O2/c21-20(22,23)14-5-3-13(4-6-14)19-16-12-26(10-9-17(16)24-25-19)18(27)8-7-15-2-1-11-28-15/h1-6,11H,7-10,12H2,(H,24,25)
• InChIKey: FRZPSWBIBOGXGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06266
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.270989
• LogD (pH = 7.4): 3.2710798
• Log P: 3.271081
• 摩尔折射率: 98.4625 cm^3
• 极化性: 37.081818 Å^3
• 极化表面积: 62.13 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: 2.84
• LOG S: -5.78
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4