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

• ChemBase编号: 669413
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: c1(ncnn1CC)C(Nc1oc(nn1)C1CC1)C
• Canonical SMILES: CCn1ncnc1C(Nc1nnc(o1)C1CC1)C
• InChI: InChI=1S/C11H16N6O/c1-3-17-9(12-6-13-17)7(2)14-11-16-15-10(18-11)8-4-5-8/h6-8H,3-5H2,1-2H3,(H,14,16)
• InChIKey: MBDDWNRMDXEAGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.433271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4786035
• LogD (pH = 7.4): 0.4426518
• Log P: 0.4791268
• 摩尔折射率: 79.7502 cm^3
• 极化性: 24.185534 Å^3
• 极化表面积: 81.66 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: 1
• Log P: -0.24
• LOG S: -1.55
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5