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

• ChemBase编号: 546911
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(n[nH]c1CCNc1oc(nn1)C1CCC1)c1ccccc1
• Canonical SMILES: C1CC(C1)c1nnc(o1)NCCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N6O/c1-2-5-11(6-3-1)14-18-13(19-20-14)9-10-17-16-22-21-15(23-16)12-7-4-8-12/h1-3,5-6,12H,4,7-10H2,(H,17,22)(H,18,19,20)
• InChIKey: MOXCWWMTWGTATJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.267777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5821264
• LogD (pH = 7.4): 2.5816739
• Log P: 2.582247
• 摩尔折射率: 100.0032 cm^3
• 极化性: 32.541004 Å^3
• 极化表面积: 92.52 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: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.36
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 6