N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 498342
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n1c(onc1CC(C)C)c1cnc(NC(c2n(cnn2)CC)C)cc1
• Canonical SMILES: CCn1cnnc1C(Nc1ccc(cn1)c1onc(n1)CC(C)C)C
• InChI: InChI=1S/C17H23N7O/c1-5-24-10-19-22-16(24)12(4)20-14-7-6-13(9-18-14)17-21-15(23-25-17)8-11(2)3/h6-7,9-12H,5,8H2,1-4H3,(H,18,20)
• InChIKey: DVPUIMNMTULJTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[1-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-(3-isobutyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 15.896868
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.316853
• LogD (pH = 7.4): 2.416525
• Log P: 2.4179637
• 摩尔折射率: 109.7768 cm^3
• 极化性: 36.071537 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.1
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 7