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

• ChemBase编号: 395546
• 分子式: C16H20ClN5O
• 平均质量: 333.8159
• 单一同位素质量: 333.13563797
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N1CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)C(=O)c1nnn(c1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C16H20ClN5O/c1-12-9-21(7-6-20(12)2)16(23)15-11-22(19-18-15)10-13-4-3-5-14(17)8-13/h3-5,8,11-12H,6-7,9-10H2,1-2H3
• InChIKey: SWJJYAQSNJPHOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8912661
• LogD (pH = 7.4): 2.179124
• Log P: 2.2962852
• 摩尔折射率: 101.7045 cm^3
• 极化性: 34.196945 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.36
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3