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

• ChemBase编号: 271330
• 分子式: C10H19N5
• 平均质量: 209.29136
• 单一同位素质量: 209.16404563
• SMILES: c1(n(c(nn1)CC)C)CN1CCNCC1
• Canonical SMILES: CCc1nnc(n1C)CN1CCNCC1
• InChI: InChI=1S/C10H19N5/c1-3-9-12-13-10(14(9)2)8-15-6-4-11-5-7-15/h11H,3-8H2,1-2H3
• InChIKey: OSYUNOXLMUDBNA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD20233438
• PubChem SID: 164327240
• PubChem CID: 54592592

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6966608
• LogD (pH = 7.4): -2.3835816
• Log P: -0.57976437
• 摩尔折射率: 61.8184 cm^3
• 极化性: 23.1591 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.55

产品相关信息

• 纯度: 95%