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

• ChemBase编号: 825268
• 分子式: C19H14F3N3O3
• 平均质量: 389.3279696
• 单一同位素质量: 389.09872598
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)c2occc2)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H14F3N3O3/c20-19(21,22)12-5-3-11(4-6-12)16-13-10-25(8-7-14(13)23-24-16)18(27)17(26)15-2-1-9-28-15/h1-6,9H,7-8,10H2,(H,23,24)
• InChIKey: HRLCMZDVMUKXLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8618212
• LogD (pH = 7.4): 2.8619118
• Log P: 2.861913
• 摩尔折射率: 94.5976 cm^3
• 极化性: 35.389725 Å^3
• 极化表面积: 79.2 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: 2.71
• LOG S: -4.36
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3