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

• ChemBase编号: 838280
• 分子式: C20H21N7O2
• 平均质量: 391.42644
• 单一同位素质量: 391.17567295
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N(Cc2n(cnn2)CC)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N(Cc1nncn1CC)C
• InChI: InChI=1S/C20H21N7O2/c1-4-27-13-22-24-18(27)12-26(2)17-10-7-15(11-21-17)20-23-19(25-29-20)14-5-8-16(28-3)9-6-14/h5-11,13H,4,12H2,1-3H3
• InChIKey: ZFNKZZSOMYBBSX-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.732457
• LogD (pH = 7.4): 2.8083127
• Log P: 2.809375
• 摩尔折射率: 132.9911 cm^3
• 极化性: 41.56837 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.02
• LOG S: -4.39
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5