4-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 356965
• 分子式: C20H17ClFN5O2
• 平均质量: 413.8326832
• 单一同位素质量: 413.10548071
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H17ClFN5O2/c21-16-4-2-1-3-14(16)11-26-12-17(24-25-26)20(29)27-10-9-23-19(28)18(27)13-5-7-15(22)8-6-13/h1-8,12,18H,9-11H2,(H,23,28)
• InChIKey: WWNKMTZNNIVJBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-(4-fluorophenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.434024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8349135
• LogD (pH = 7.4): 2.8349102
• Log P: 2.8349137
• 摩尔折射率: 116.6444 cm^3
• 极化性: 39.53723 Å^3
• 极化表面积: 80.12 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: 2.86
• LOG S: -3.44
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4