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

• ChemBase编号: 777783
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: c12c(n[nH]c1CCN(C2)C1CCOCC1)c1cc(OC(F)(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)c1n[nH]c2c1CN(CC2)C1CCOCC1)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c19-18(20,21)26-14-3-1-2-12(10-14)17-15-11-24(7-4-16(15)22-23-17)13-5-8-25-9-6-13/h1-3,10,13H,4-9,11H2,(H,22,23)
• InChIKey: YOJQEGDBFVHCBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3441725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83995605
• LogD (pH = 7.4): 2.6105788
• Log P: 3.3753881
• 摩尔折射率: 87.8956 cm^3
• 极化性: 35.2036 Å^3
• 极化表面积: 50.38 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: 2.91
• LOG S: -3.36
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 3