3-[5-(1,4-dioxane-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine

• ChemBase编号: 401550
• 分子式: C18H19F3N4O3
• 平均质量: 396.3636696
• 单一同位素质量: 396.14092515
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1OCCOC1)c1c(nc(C(F)(F)F)cc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(nc1C)C(F)(F)F)C1COCCO1
• InChI: InChI=1S/C18H19F3N4O3/c1-10-11(2-3-15(22-10)18(19,20)21)16-12-8-25(5-4-13(12)23-24-16)17(26)14-9-27-6-7-28-14/h2-3,14H,4-9H2,1H3,(H,23,24)
• InChIKey: GOVXHXJTOUMUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1,4-dioxane-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine
• IUPAC传统名: 3-[5-(1,4-dioxane-2-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine
• 别名: 5-(1,4-dioxan-2-ylcarbonyl)-3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.986815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2066311
• LogD (pH = 7.4): 1.2067144
• Log P: 1.2067156
• 摩尔折射率: 93.9305 cm^3
• 极化性: 35.97896 Å^3
• 极化表面积: 80.34 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.82
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 2