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

• ChemBase编号: 373191
• 分子式: C17H20ClN5O3
• 平均质量: 377.8254
• 单一同位素质量: 377.12546721
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H20ClN5O3/c1-2-26-17(25)22-9-7-21(8-10-22)16(24)15-12-23(20-19-15)11-13-5-3-4-6-14(13)18/h3-6,12H,2,7-11H2,1H3
• InChIKey: PVDVMKAJXLGARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(2-chlorobenzyl)-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): 2.0827036
• LogD (pH = 7.4): 2.0827036
• Log P: 2.0827036
• 摩尔折射率: 107.9291 cm^3
• 极化性: 36.50936 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: 2.3
• LOG S: -3.98
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 3