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

• ChemBase编号: 840300
• 分子式: C13H21N7O
• 平均质量: 291.35214
• 单一同位素质量: 291.18075833
• SMILES: c1(ncnn1CC)CN1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C13H21N7O/c1-3-20-13(14-10-15-20)9-19-6-4-18(5-7-19)8-12-16-11(2)21-17-12/h10H,3-9H2,1-2H3
• InChIKey: OMRPTHSIFASKKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2968433
• LogD (pH = 7.4): 0.08227161
• Log P: 0.09006195
• 摩尔折射率: 91.984 cm^3
• 极化性: 29.740936 Å^3
• 极化表面积: 76.11 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: 7
• 质子供体: 0
• Log P: -0.39
• LOG S: -1.29
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 5