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

• ChemBase编号: 647754
• 分子式: C12H18N6O2
• 平均质量: 278.31032
• 单一同位素质量: 278.14912385
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1[nH]nnc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn[nH]1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C12H18N6O2/c1-4-18(12(19)9-6-13-17-15-9)7-10-14-11(20-16-10)5-8(2)3/h6,8H,4-5,7H2,1-3H3,(H,13,15,17)
• InChIKey: XXNGIJBGHNTHIW-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-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.124548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76342636
• LogD (pH = 7.4): -0.2600944
• Log P: 0.8530421
• 摩尔折射率: 74.5569 cm^3
• 极化性: 26.74071 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: 0.08
• LOG S: -2.6
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6