1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 701092
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(C(=O)N2CCN(C(=O)c3cc(OCC(=C)C)ccc3)CC2)nc[nH]n1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H21N5O3/c1-13(2)11-26-15-5-3-4-14(10-15)17(24)22-6-8-23(9-7-22)18(25)16-19-12-20-21-16/h3-5,10,12H,1,6-9,11H2,2H3,(H,19,20,21)
• InChIKey: HNAKGKKKJWOWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.226198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1936369
• LogD (pH = 7.4): 1.1352353
• Log P: 1.1944371
• 摩尔折射率: 98.3519 cm^3
• 极化性: 36.01778 Å^3
• 极化表面积: 91.42 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: 1
• Log P: 1.33
• LOG S: -2.93
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5