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

• ChemBase编号: 612588
• 分子式: C19H15F3N6O
• 平均质量: 400.3572096
• 单一同位素质量: 400.12594379
• SMILES: n1c(noc1c1cnc(NCc2cn(nc2)C)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cn1ncc(c1)CNc1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H15F3N6O/c1-28-11-12(9-25-28)8-23-16-6-5-14(10-24-16)18-26-17(27-29-18)13-3-2-4-15(7-13)19(20,21)22/h2-7,9-11H,8H2,1H3,(H,23,24)
• InChIKey: XYQWMWSXFIEICC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.251606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.983643
• LogD (pH = 7.4): 4.0948024
• Log P: 4.0964313
• 摩尔折射率: 135.0269 cm^3
• 极化性: 37.293415 Å^3
• 极化表面积: 81.66 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: 4.39
• LOG S: -5.87
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6