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

• ChemBase编号: 544668
• 分子式: C11H16N6O2
• 平均质量: 264.28374
• 单一同位素质量: 264.13347378
• SMILES: c1(ncn[nH]1)C(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1ncn[nH]1)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C11H16N6O2/c1-7(2)10-14-8(16-19-10)4-5-17(3)11(18)9-12-6-13-15-9/h6-7H,4-5H2,1-3H3,(H,12,13,15)
• InChIKey: RXUAOQFSOCEIMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.169198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7169497
• LogD (pH = 7.4): -0.2871768
• Log P: 0.7986291
• 摩尔折射率: 70.3494 cm^3
• 极化性: 24.919323 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -1.93
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5