1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 528197
• 分子式: C15H17F2N5O2
• 平均质量: 337.3245864
• 单一同位素质量: 337.13503125
• SMILES: c1(C(=O)N2CCN(Cc3c(c(ccc3OC)F)F)CC2)nc[nH]n1
• Canonical SMILES: COc1ccc(c(c1CN1CCN(CC1)C(=O)c1n[nH]cn1)F)F
• InChI: InChI=1S/C15H17F2N5O2/c1-24-12-3-2-11(16)13(17)10(12)8-21-4-6-22(7-5-21)15(23)14-18-9-19-20-14/h2-3,9H,4-8H2,1H3,(H,18,19,20)
• InChIKey: RGNKQYQIVWAKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[(2,3-difluoro-6-methoxyphenyl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-(2,3-difluoro-6-methoxybenzyl)-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.226387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1277754
• LogD (pH = 7.4): 1.1457152
• Log P: 1.2059778
• 摩尔折射率: 85.0109 cm^3
• 极化性: 30.746185 Å^3
• 极化表面积: 74.35 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: -0.08
• LOG S: -2.9
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4