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

• ChemBase编号: 564571
• 分子式: C19H18ClN7O
• 平均质量: 395.84552
• 单一同位素质量: 395.12613591
• SMILES: n1c(noc1c1cnc(N(Cc2n(cnn2)CC)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CCn1cnnc1CN(c1ccc(cn1)c1onc(n1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H18ClN7O/c1-3-27-12-22-24-17(27)11-26(2)16-8-7-14(10-21-16)19-23-18(25-28-19)13-5-4-6-15(20)9-13/h4-10,12H,3,11H2,1-2H3
• InChIKey: JSNYHXRWKMHFFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4927313
• LogD (pH = 7.4): 3.568585
• Log P: 3.5696473
• 摩尔折射率: 131.3327 cm^3
• 极化性: 40.928047 Å^3
• 极化表面积: 85.76 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: 7
• 质子供体: 0
• Log P: 2.69
• LOG S: -5.39
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5