1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 731504
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(C(=O)N2CCN(Cc3c(c4oc(cc4)C)cccc3)CC2)nc[nH]n1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C19H21N5O2/c1-14-6-7-17(26-14)16-5-3-2-4-15(16)12-23-8-10-24(11-9-23)19(25)18-20-13-21-22-18/h2-7,13H,8-12H2,1H3,(H,20,21,22)
• InChIKey: JYFUCDJOIFYGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[2-(5-methyl-2-furyl)benzyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.239054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7487018
• LogD (pH = 7.4): 1.838586
• Log P: 1.7753133
• 摩尔折射率: 100.7917 cm^3
• 极化性: 38.274986 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.95
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 4