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

• ChemBase编号: 576419
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(ncnn1C)c1ccc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)c1ncnn1C
• InChI: InChI=1S/C14H19N5/c1-17-7-9-19(10-8-17)13-5-3-12(4-6-13)14-15-11-16-18(14)2/h3-6,11H,7-10H2,1-2H3
• InChIKey: UEUGUPDIUCQTJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.58468354
• LogD (pH = 7.4): 1.1467094
• Log P: 1.6945199
• 摩尔折射率: 99.7158 cm^3
• 极化性: 29.426409 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -1.32
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2