1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(thiophene-2-carbonyl)piperazine

• ChemBase编号: 636562
• 分子式: C19H17F2N5O2S
• 平均质量: 417.4323864
• 单一同位素质量: 417.10710225
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C19H17F2N5O2S/c20-14-3-1-4-15(21)13(14)11-26-12-16(22-23-26)18(27)24-6-8-25(9-7-24)19(28)17-5-2-10-29-17/h1-5,10,12H,6-9,11H2
• InChIKey: SKBDZRLCVQLOJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-{1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(thiophene-2-carbonyl)piperazine
• 别名: 1-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-thienylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5550194
• LogD (pH = 7.4): 2.5550196
• Log P: 2.5550196
• 摩尔折射率: 114.7453 cm^3
• 极化性: 37.774113 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 1.55
• LOG S: -3.91
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4