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

• ChemBase编号: 703785
• 分子式: C10H14N6O2
• 平均质量: 250.25716
• 单一同位素质量: 250.11782372
• SMILES: c1(C(=O)N(Cc2nnc(o2)CC)CC)ncn[nH]1
• Canonical SMILES: CCN(C(=O)c1ncn[nH]1)Cc1nnc(o1)CC
• InChI: InChI=1S/C10H14N6O2/c1-3-7-13-14-8(18-7)5-16(4-2)10(17)9-11-6-12-15-9/h6H,3-5H2,1-2H3,(H,11,12,15)
• InChIKey: KUWPFYSCEDQATH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1571565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85816866
• LogD (pH = 7.4): -1.8864272
• Log P: -0.7740647
• 摩尔折射率: 65.9499 cm^3
• 极化性: 23.10074 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: -0.57
• LOG S: -1.85
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5