2-(1-methyl-1H-pyrazol-4-yl)-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridine

• ChemBase编号: 338737
• 分子式: C18H12F3N5O
• 平均质量: 371.3159896
• 单一同位素质量: 371.09939469
• SMILES: n1c(noc1c1cnc(c2cn(nc2)C)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cn1ncc(c1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H12F3N5O/c1-26-10-13(9-23-26)15-6-5-12(8-22-15)17-24-16(25-27-17)11-3-2-4-14(7-11)18(19,20)21/h2-10H,1H3
• InChIKey: WCWFGNDRLYTLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-4-yl)-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridine
• IUPAC传统名: 2-(1-methylpyrazol-4-yl)-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridine
• 别名: 2-(1-methyl-1H-pyrazol-4-yl)-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2314153
• LogD (pH = 7.4): 4.2316666
• Log P: 4.23167
• 摩尔折射率: 124.6712 cm^3
• 极化性: 35.598877 Å^3
• 极化表面积: 69.63 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: 0
• Log P: 4.07
• LOG S: -5.38
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4