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

• ChemBase编号: 527655
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(ncnn1C)c1ccc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)c1ncnn1C
• InChI: InChI=1S/C15H21N5/c1-18-7-9-20(10-8-18)11-13-3-5-14(6-4-13)15-16-12-17-19(15)2/h3-6,12H,7-11H2,1-2H3
• InChIKey: LIHVMWHXVSNSHT-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]methyl}piperazine
• IUPAC传统名: 1-methyl-4-{[4-(2-methyl-1,2,4-triazol-3-yl)phenyl]methyl}piperazine
• 别名: 1-methyl-4-[4-(1-methyl-1H-1,2,4-triazol-5-yl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3464603
• LogD (pH = 7.4): 0.4062494
• Log P: 1.5278728
• 摩尔折射率: 103.8299 cm^3
• 极化性: 31.667435 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.28
• LOG S: -0.41
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3