4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 793658
• 分子式: C19H17F3N6O2
• 平均质量: 418.3724896
• 单一同位素质量: 418.13650847
• SMILES: n1c(noc1c1cnc(N2CCN(C(=O)N)CC2)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: NC(=O)N1CCN(CC1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N6O2/c20-19(21,22)14-3-1-2-12(10-14)16-25-17(30-26-16)13-4-5-15(24-11-13)27-6-8-28(9-7-27)18(23)29/h1-5,10-11H,6-9H2,(H2,23,29)
• InChIKey: ISGMOJDTVGSGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazine-1-carboxamide
• 别名: 4-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.576391
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.463913
• LogD (pH = 7.4): 3.5424774
• Log P: 3.5435817
• 摩尔折射率: 124.7437 cm^3
• 极化性: 38.19194 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.37
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4