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

• ChemBase编号: 766763
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: c12c(n[nH]c1CCN(C2)C1CCOCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1n[nH]c2c1CN(CC2)C1CCOCC1)(F)F
• InChI: InChI=1S/C18H20F3N3O/c19-18(20,21)13-3-1-12(2-4-13)17-15-11-24(8-5-16(15)22-23-17)14-6-9-25-10-7-14/h1-4,14H,5-11H2,(H,22,23)
• InChIKey: DXZNJVGWXMKMPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(oxan-4-yl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(tetrahydro-2H-pyran-4-yl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.388819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28307807
• LogD (pH = 7.4): 2.0539699
• Log P: 2.822125
• 摩尔折射率: 90.799 cm^3
• 极化性: 34.460445 Å^3
• 极化表面积: 41.15 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: 2.73
• LOG S: -4.35
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2