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

• ChemBase编号: 779961
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: n1c(n[nH]c1CCN1CCN(c2cc(ccc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C22H27N5/c1-18-6-5-9-20(16-18)27-14-12-26(13-15-27)11-10-21-23-22(25-24-21)17-19-7-3-2-4-8-19/h2-9,16H,10-15,17H2,1H3,(H,23,24,25)
• InChIKey: YEUPJGQKVFTEMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.811458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.476006
• LogD (pH = 7.4): 4.153698
• Log P: 4.568247
• 摩尔折射率: 112.4247 cm^3
• 极化性: 41.8934 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.51
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6