4-methyl-2-phenyl-1-(1H-1,2,3-triazole-5-carbonyl)piperazine

• ChemBase编号: 861509
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: N1(C(=O)c2[nH]nnc2)C(CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C14H17N5O/c1-18-7-8-19(14(20)12-9-15-17-16-12)13(10-18)11-5-3-2-4-6-11/h2-6,9,13H,7-8,10H2,1H3,(H,15,16,17)
• InChIKey: OANKQXAPMVYIID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-phenyl-1-(1H-1,2,3-triazole-5-carbonyl)piperazine
• IUPAC传统名: 4-methyl-2-phenyl-1-(3H-1,2,3-triazole-4-carbonyl)piperazine
• 别名: 4-methyl-2-phenyl-1-(1H-1,2,3-triazol-5-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 5.8552165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57624906
• LogD (pH = 7.4): -0.48677868
• Log P: -0.31579673
• 摩尔折射率: 77.1846 cm^3
• 极化性: 28.70594 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.54
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2