4-{[1-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 412560
• 分子式: C13H13ClFN5O
• 平均质量: 309.7266232
• 单一同位素质量: 309.07926596
• SMILES: c1(n(ncn1)c1cc(c(cc1)F)Cl)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1ncnn1c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H13ClFN5O/c14-10-5-9(1-2-11(10)15)20-12(17-8-18-20)6-19-4-3-16-13(21)7-19/h1-2,5,8H,3-4,6-7H2,(H,16,21)
• InChIKey: OFRACSQAXQZDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]methyl}piperazin-2-one
• 别名: 4-{[1-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.5477295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.846072
• LogD (pH = 7.4): 0.8569027
• Log P: 0.8570463
• 摩尔折射率: 77.3192 cm^3
• 极化性: 29.38252 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3