3-(1,2-oxazolidin-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: 679995
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCN1OCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)CCN1CCCO1
• InChI: InChI=1S/C19H21F3N4O2/c20-19(21,22)14-4-2-13(3-5-14)18-15-12-25(9-6-16(15)23-24-18)17(27)7-10-26-8-1-11-28-26/h2-5H,1,6-12H2,(H,23,24)
• InChIKey: YWRBEVYQYWTBDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazolidin-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-(1,2-oxazolidin-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-isoxazolidinyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7176062
• LogD (pH = 7.4): 1.7178411
• Log P: 1.7178442
• 摩尔折射率: 98.5717 cm^3
• 极化性: 37.65278 Å^3
• 极化表面积: 61.46 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: 3.93
• LOG S: -3.9
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4