1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 733813
• 分子式: C18H20FN7O
• 平均质量: 369.3961032
• 单一同位素质量: 369.17133652
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1F)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H20FN7O/c1-24-10-13(16(23-24)14-4-2-3-5-15(14)19)11-25-6-8-26(9-7-25)18(27)17-20-12-21-22-17/h2-5,10,12H,6-9,11H2,1H3,(H,20,21,22)
• InChIKey: GERINPBFCYQDLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.230069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88348407
• LogD (pH = 7.4): 1.5575985
• Log P: 1.6418855
• 摩尔折射率: 111.9989 cm^3
• 极化性: 37.90041 Å^3
• 极化表面积: 82.94 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: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.19
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4