5-(oxolane-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 433338
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1COCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)C1COCC1
• InChI: InChI=1S/C18H18F3N3O2/c19-18(20,21)13-3-1-11(2-4-13)16-14-9-24(7-5-15(14)22-23-16)17(25)12-6-8-26-10-12/h1-4,12H,5-10H2,(H,22,23)
• InChIKey: ZGGPXIHDOWJLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolane-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(oxolane-3-carbonyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(tetrahydro-3-furanylcarbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.062658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2200859
• LogD (pH = 7.4): 2.2201767
• Log P: 2.220178
• 摩尔折射率: 90.5904 cm^3
• 极化性: 34.300762 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.41
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2