N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 584654
• 分子式: C12H18N6O2
• 平均质量: 278.31032
• 单一同位素质量: 278.14912385
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)CC)ncn[nH]1
• Canonical SMILES: CCN(C(=O)c1ncn[nH]1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C12H18N6O2/c1-4-18(12(19)11-13-7-14-16-11)6-9-15-10(20-17-9)5-8(2)3/h7-8H,4-6H2,1-3H3,(H,13,14,16)
• InChIKey: NIZCGFYYWRMECW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2H-1,2,4-triazole-3-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1576176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0654668
• LogD (pH = 7.4): 0.056171447
• Log P: 1.1491413
• 摩尔折射率: 74.9737 cm^3
• 极化性: 26.73969 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.58
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6