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

• ChemBase编号: 826133
• 分子式: C14H22N6S
• 平均质量: 306.42968
• 单一同位素质量: 306.16266573
• SMILES: c1(ncnn1CC)CN1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C14H22N6S/c1-3-20-14(15-11-16-20)9-19-6-4-18(5-7-19)8-13-10-21-12(2)17-13/h10-11H,3-9H2,1-2H3
• InChIKey: NOXSEMOHRXAQNJ-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-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3279618
• LogD (pH = 7.4): 0.488898
• Log P: 0.5208795
• 摩尔折射率: 96.5434 cm^3
• 极化性: 32.36965 Å^3
• 极化表面积: 50.08 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: 0
• Log P: -0.01
• LOG S: -1.73
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5