4-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}benzoic acid

• ChemBase编号: 560234
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(ncnn1CC)CN1CCN(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H21N5O2/c1-2-21-15(17-12-18-21)11-19-7-9-20(10-8-19)14-5-3-13(4-6-14)16(22)23/h3-6,12H,2,7-11H2,1H3,(H,22,23)
• InChIKey: DDTJQZJJSOAMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}benzoic acid
• IUPAC传统名: 4-{4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}benzoic acid
• 别名: 4-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.498442
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06835588
• LogD (pH = 7.4): -1.1550784
• Log P: 0.071480155
• 摩尔折射率: 100.5586 cm^3
• 极化性: 32.938828 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.08
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5