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

• ChemBase编号: 734614
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: n1c(n[nH]c1CNc1oc(nn1)CC)c1ccccc1
• Canonical SMILES: CCc1nnc(o1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C13H14N6O/c1-2-11-17-19-13(20-11)14-8-10-15-12(18-16-10)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,14,19)(H,15,16,18)
• InChIKey: ZKKTZFPKHVGMQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.010326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9036907
• LogD (pH = 7.4): 1.8126326
• Log P: 1.9050003
• 摩尔折射率: 87.9305 cm^3
• 极化性: 27.8298 Å^3
• 极化表面积: 92.52 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -1.71
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 5