N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]oxolane-3-carboxamide

• ChemBase编号: 401599
• 分子式: C19H17F3N4O3
• 平均质量: 406.3584896
• 单一同位素质量: 406.12527508
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)CC(F)(F)F)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1nn(c2c1c(ccc2)Oc1cccnc1)CC(F)(F)F
• InChI: InChI=1S/C19H17F3N4O3/c20-19(21,22)11-26-14-4-1-5-15(29-13-3-2-7-23-9-13)16(14)17(25-26)24-18(27)12-6-8-28-10-12/h1-5,7,9,12H,6,8,10-11H2,(H,24,25,27)
• InChIKey: GSWRLEMLFQONJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]oxolane-3-carboxamide
• IUPAC传统名: N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)indazol-3-yl]oxolane-3-carboxamide
• 别名: N-[4-(pyridin-3-yloxy)-1-(2,2,2-trifluoroethyl)-1H-indazol-3-yl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.22298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5753934
• LogD (pH = 7.4): 2.6215153
• Log P: 2.6222072
• 摩尔折射率: 109.9953 cm^3
• 极化性: 37.330364 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.85
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6