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

• ChemBase编号: 547154
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN5O2/c1-25-11-10-21-6-8-22(9-7-21)17(24)16-13-23(20-19-16)12-14-2-4-15(18)5-3-14/h2-5,13H,6-12H2,1H3
• InChIKey: IWTHDAZDBDJILI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7563021
• LogD (pH = 7.4): 1.7765932
• Log P: 1.8327347
• 摩尔折射率: 108.3292 cm^3
• 极化性: 36.752125 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.01
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5