N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine

• ChemBase编号: 455026
• 分子式: C19H18FN7O
• 平均质量: 379.3909232
• 单一同位素质量: 379.15568645
• SMILES: n1c(noc1c1cnc(N(Cc2n(cnn2)CC)C)cc1)c1c(F)cccc1
• Canonical SMILES: CCn1cnnc1CN(c1ccc(cn1)c1onc(n1)c1ccccc1F)C
• InChI: InChI=1S/C19H18FN7O/c1-3-27-12-22-24-17(27)11-26(2)16-9-8-13(10-21-16)19-23-18(25-28-19)14-6-4-5-7-15(14)20/h4-10,12H,3,11H2,1-2H3
• InChIKey: ZHKGETZUQLQFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpyridin-2-amine
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0755491
• LogD (pH = 7.4): 3.1513681
• Log P: 3.1524298
• 摩尔折射率: 126.7443 cm^3
• 极化性: 38.734467 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.12
• LOG S: -4.86
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5