ethyl 4-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 437282
• 分子式: C17H19ClFN5O3
• 平均质量: 395.8158632
• 单一同位素质量: 395.11604539
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H19ClFN5O3/c1-2-27-17(26)23-7-5-22(6-8-23)16(25)15-11-24(21-20-15)10-12-3-4-13(19)9-14(12)18/h3-4,9,11H,2,5-8,10H2,1H3
• InChIKey: UTZQBFOKVAUUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2254055
• LogD (pH = 7.4): 2.2254055
• Log P: 2.2254055
• 摩尔折射率: 108.1455 cm^3
• 极化性: 36.2888 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.36
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3